5-[3-(4-chloro-3-methoxyphenyl)-3-methylbut-1-ynyl]-6-methylpyrimidine-2,4-diamine

C17H19ClN4O — CID 134096320

IUPAC5-[3-(4-chloro-3-methoxyphenyl)-3-methylbut-1-ynyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1cc(C(C)(C)C#Cc2c(C)nc(N)nc2N)ccc1Cl
InChIInChI=1S/C17H19ClN4O/c1-10-12(15(19)22-16(20)21-10)7-8-17(2,3)11-5-6-13(18)14(9-11)23-4/h5-6,9H,1-4H3,(H4,19,20,21,22)
InChIKeyWQASXRHFTZFHFI-UHFFFAOYSA-N
MW330.82 g/mol
LogP2.94
Rot. Bonds2

About 5-[3-(4-chloro-3-methoxyphenyl)-3-methylbut-1-ynyl]-6-methylpyrimidine-2,4-diamine

5-[3-(4-chloro-3-methoxyphenyl)-3-methylbut-1-ynyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 134096320) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is 5-[3-(4-chloro-3-methoxyphenyl)-3-methylbut-1-ynyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-(4-chloro-3-methoxyphenyl)-3-methylbut-1-ynyl]-6-methylpyrimidine-2,4-diamine
PubChem CID134096320
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name5-[3-(4-chloro-3-methoxyphenyl)-3-methylbut-1-ynyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1cc(C(C)(C)C#Cc2c(C)nc(N)nc2N)ccc1Cl
InChIInChI=1S/C17H19ClN4O/c1-10-12(15(19)22-16(20)21-10)7-8-17(2,3)11-5-6-13(18)14(9-11)23-4/h5-6,9H,1-4H3,(H4,19,20,21,22)
InChIKeyWQASXRHFTZFHFI-UHFFFAOYSA-N
XLogP2.94
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-5-[3-methyl-3-(4-methylphenyl)but-1-ynyl]pyrimidine-2,4-diamine
CID 134104024
6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine
CID 21467974
6-methyl-5-(3-methyl-3-pyridin-2-ylbut-1-ynyl)pyrimidine-2,4-diamine
CID 134125729
6-methyl-5-[(3S)-3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]pyrimidine-2,4-diamine
CID 45482183
5-[3-(4-chlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine
CID 1214841
ethyl (E)-4-(4-chloro-3-methoxyphenyl)-4-methylpent-2-enoate
CID 86599925
1-bromo-3-(4-chloro-3-methoxyphenyl)-3-methylbutan-2-one
CID 88578697
1-(4-chloro-3-methoxyphenyl)-1-phenylethanol
CID 79711700
2-(4-chloro-3-methoxyphenyl)-2,2-difluoroacetic acid
CID 79712096
1-chloro-4-[3-(4-methoxyphenyl)-3-methylbut-1-ynyl]benzene
CID 46854286
2-(3-chloro-4-methoxyphenyl)-2-methylpropanenitrile
CID 82077904
(4-tert-butylphenyl)-(4-chloro-3-methoxyphenyl)methanamine
CID 105007084

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chloro-3-methoxyphenyl)-3-methylbut-1-ynyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-[3-(4-chloro-3-methoxyphenyl)-3-methylbut-1-ynyl]-6-methylpyrimidine-2,4-diamine (CID 134096320) is 5-[3-(4-chloro-3-methoxyphenyl)-3-methylbut-1-ynyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-(4-chloro-3-methoxyphenyl)-3-methylbut-1-ynyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-(4-chloro-3-methoxyphenyl)-3-methylbut-1-ynyl]-6-methylpyrimidine-2,4-diamine is COc1cc(C(C)(C)C#Cc2c(C)nc(N)nc2N)ccc1Cl.
What is the InChIKey of 5-[3-(4-chloro-3-methoxyphenyl)-3-methylbut-1-ynyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is WQASXRHFTZFHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O/c1-10-12(15(19)22-16(20)21-10)7-8-17(2,3)11-5-6-13(18)14(9-11)23-4/h5-6,9H,1-4H3,(H4,19,20,21,22).
What are the key properties of 5-[3-(4-chloro-3-methoxyphenyl)-3-methylbut-1-ynyl]-6-methylpyrimidine-2,4-diamine?
5-[3-(4-chloro-3-methoxyphenyl)-3-methylbut-1-ynyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 330.82 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chloro-3-methoxyphenyl)-3-methylbut-1-ynyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 134096320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).