6-ethyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine

C19H24N4O3 — CID 45481900

IUPAC6-ethyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C19H24N4O3/c1-6-14-13(18(20)23-19(21)22-14)8-7-11(2)12-9-15(24-3)17(26-5)16(10-12)25-4/h9-11H,6H2,1-5H3,(H4,20,21,22,23)/t11-/m0/s1
InChIKeyHZBOJNZTLUQBRI-NSHDSACASA-N
MW356.43 g/mol
LogP2.38
Rot. Bonds5

About 6-ethyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine

6-ethyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine (PubChem CID 45481900) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 6-ethyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-ethyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine
PubChem CID45481900
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name6-ethyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C19H24N4O3/c1-6-14-13(18(20)23-19(21)22-14)8-7-11(2)12-9-15(24-3)17(26-5)16(10-12)25-4/h9-11H,6H2,1-5H3,(H4,20,21,22,23)/t11-/m0/s1
InChIKeyHZBOJNZTLUQBRI-NSHDSACASA-N
XLogP2.38
TPSA105.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-ethyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

6-ethyl-5-[3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine
CID 71525312
6-methyl-5-[(3S)-3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]pyrimidine-2,4-diamine
CID 45482183
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
5-[(3R)-3-[7-[4-(aminomethyl)phenyl]-1,3-benzodioxol-5-yl]but-1-ynyl]-6-ethylpyrimidine-2,4-diamine
CID 163321751
5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-6-ethylpyrimidine-2,4-diamine
CID 67334066
6-ethyl-5-[[3-propoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine
CID 11202498
5-(2,2,2-trifluoroethyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 10948314
2-sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanol
CID 116830062
(2R)-2-amino-2-(3,4,5-trimethoxyphenyl)acetonitrile
CID 28701279
ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate
CID 95479616
1-(3-ethoxy-4,5-dimethoxyphenyl)ethanamine
CID 175788959
N-[1-(3,4,5-trimethoxyphenyl)ethyl]pentan-1-amine
CID 43363394

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-ethyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine (CID 45481900) is 6-ethyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-ethyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-ethyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 6-ethyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine?
The InChIKey is HZBOJNZTLUQBRI-NSHDSACASA-N. The full InChI is InChI=1S/C19H24N4O3/c1-6-14-13(18(20)23-19(21)22-14)8-7-11(2)12-9-15(24-3)17(26-5)16(10-12)25-4/h9-11H,6H2,1-5H3,(H4,20,21,22,23)/t11-/m0/s1.
What are the key properties of 6-ethyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine?
6-ethyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine has a molecular weight of 356.43 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 45481900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).