5-[3-(3-methoxy-4-methylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine;5-[3-(3-methoxy-5-methylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine;6-methyl-5-[3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine

C52H62N12O5 — CID 157426464

IUPAC5-[3-(3-methoxy-4-methylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine;5-[3-(3-methoxy-5-methylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine;6-methyl-5-[3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine
SMILESCOc1cc(C(C)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC.COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)ccc1C.COc1cc(C)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIInChI=1S/C18H22N4O3.2C17H20N4O/c1-10(6-7-13-11(2)21-18(20)22-17(13)19)12-8-14(23-3)16(25-5)15(9-12)24-4;1-10(13-7-5-11(2)15(9-13)22-4)6-8-14-12(3)20-17(19)21-16(14)18;1-10-7-13(9-14(8-10)22-4)11(2)5-6-15-12(3)20-17(19)21-16(15)18/h8-10H,1-5H3,(H4,19,20,21,22);5,7,9-10H,1-4H3,(H4,18,19,20,21);7-9,11H,1-4H3,(H4,18,19,20,21)
InChIKeyBQAAVUQUMXOOHL-UHFFFAOYSA-N
MW935.15 g/mol
LogP6.97
Rot. Bonds8

About 5-[3-(3-methoxy-4-methylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine;5-[3-(3-methoxy-5-methylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine;6-methyl-5-[3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine

5-[3-(3-methoxy-4-methylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine;5-[3-(3-methoxy-5-methylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine;6-methyl-5-[3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine (PubChem CID 157426464) has the molecular formula C52H62N12O5 and a molecular weight of 935.15 g/mol. Its IUPAC name is 5-[3-(3-methoxy-4-methylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine;5-[3-(3-methoxy-5-methylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine;6-methyl-5-[3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-(3-methoxy-4-methylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine;5-[3-(3-methoxy-5-methylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine;6-methyl-5-[3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine
PubChem CID157426464
Molecular FormulaC52H62N12O5
Molecular Weight935.15 g/mol
Exact Mass934.50
IUPAC Name5-[3-(3-methoxy-4-methylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine;5-[3-(3-methoxy-5-methylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine;6-methyl-5-[3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine
SMILESCOc1cc(C(C)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC.COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)ccc1C.COc1cc(C)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIInChI=1S/C18H22N4O3.2C17H20N4O/c1-10(6-7-13-11(2)21-18(20)22-17(13)19)12-8-14(23-3)16(25-5)15(9-12)24-4;1-10(13-7-5-11(2)15(9-13)22-4)6-8-14-12(3)20-17(19)21-16(14)18;1-10-7-13(9-14(8-10)22-4)11(2)5-6-15-12(3)20-17(19)21-16(15)18/h8-10H,1-5H3,(H4,19,20,21,22);5,7,9-10H,1-4H3,(H4,18,19,20,21);7-9,11H,1-4H3,(H4,18,19,20,21)
InChIKeyBQAAVUQUMXOOHL-UHFFFAOYSA-N
XLogP6.97
TPSA279.61 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500935.15
LogP ≤ 56.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[3-(3-methoxy-4-methylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine;5-[3-(3-methoxy-5-methylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine;6-methyl-5-[3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-ethyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine
CID 45481900
6-methyl-5-[(3S)-3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]pyrimidine-2,4-diamine
CID 45482183
6-ethyl-5-[3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine
CID 71525312
5-[3-(4-chloro-3-methoxyphenyl)-3-methylbut-1-ynyl]-6-methylpyrimidine-2,4-diamine
CID 134096320
(1S,2S)-1-(3-methoxy-4-methylphenyl)propane-1,2-diamine
CID 130934760
(4-methoxy-3,5-dimethylphenyl)-(3-methoxy-4-methylphenyl)methanamine
CID 83044207
2-amino-6-(3,4-dimethylphenyl)-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
CID 3502077
(3,4,5-trimethoxyphenyl) 2,4-diaminoquinazoline-6-carboxylate
CID 69175927
2-amino-4-(4-methoxyphenyl)-6-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
CID 70111563
(2R)-2-(3-methoxy-4-methylphenyl)propanoic acid
CID 118199604
(3S)-3-(3-methoxy-4-methylphenyl)butan-2-one
CID 143900211
1-amino-1-(3-methoxy-4-methylphenyl)propan-2-one
CID 55296322

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-methoxy-4-methylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine;5-[3-(3-methoxy-5-methylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine;6-methyl-5-[3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[3-(3-methoxy-4-methylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine;5-[3-(3-methoxy-5-methylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine;6-methyl-5-[3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine (CID 157426464) is 5-[3-(3-methoxy-4-methylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine;5-[3-(3-methoxy-5-methylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine;6-methyl-5-[3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-(3-methoxy-4-methylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine;5-[3-(3-methoxy-5-methylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine;6-methyl-5-[3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-(3-methoxy-4-methylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine;5-[3-(3-methoxy-5-methylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine;6-methyl-5-[3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine is COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC.COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)ccc1C.COc1cc(C)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1.
What is the InChIKey of 5-[3-(3-methoxy-4-methylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine;5-[3-(3-methoxy-5-methylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine;6-methyl-5-[3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine?
The InChIKey is BQAAVUQUMXOOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3.2C17H20N4O/c1-10(6-7-13-11(2)21-18(20)22-17(13)19)12-8-14(23-3)16(25-5)15(9-12)24-4;1-10(13-7-5-11(2)15(9-13)22-4)6-8-14-12(3)20-17(19)21-16(14)18;1-10-7-13(9-14(8-10)22-4)11(2)5-6-15-12(3)20-17(19)21-16(15)18/h8-10H,1-5H3,(H4,19,20,21,22);5,7,9-10H,1-4H3,(H4,18,19,20,21);7-9,11H,1-4H3,(H4,18,19,20,21).
What are the key properties of 5-[3-(3-methoxy-4-methylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine;5-[3-(3-methoxy-5-methylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine;6-methyl-5-[3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine?
5-[3-(3-methoxy-4-methylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine;5-[3-(3-methoxy-5-methylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine;6-methyl-5-[3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine has a molecular weight of 935.15 g/mol, XLogP of 6.97, 8 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-methoxy-4-methylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine;5-[3-(3-methoxy-5-methylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine;6-methyl-5-[3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 157426464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).