5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-4-propan-2-ylbenzonitrile

C16H19N5O — CID 59598688

IUPAC5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-4-propan-2-ylbenzonitrile
SMILESCOc1cc(C(C)C)c(Cc2cnc(N)nc2N)cc1C#N
InChIInChI=1S/C16H19N5O/c1-9(2)13-6-14(22-3)11(7-17)4-10(13)5-12-8-20-16(19)21-15(12)18/h4,6,8-9H,5H2,1-3H3,(H4,18,19,20,21)
InChIKeyXJTHSJOUPAEYDS-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.24
Rot. Bonds4

About 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-4-propan-2-ylbenzonitrile

5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-4-propan-2-ylbenzonitrile (PubChem CID 59598688) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-4-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-4-propan-2-ylbenzonitrile
PubChem CID59598688
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-4-propan-2-ylbenzonitrile
SMILESCOc1cc(C(C)C)c(Cc2cnc(N)nc2N)cc1C#N
InChIInChI=1S/C16H19N5O/c1-9(2)13-6-14(22-3)11(7-17)4-10(13)5-12-8-20-16(19)21-15(12)18/h4,6,8-9H,5H2,1-3H3,(H4,18,19,20,21)
InChIKeyXJTHSJOUPAEYDS-UHFFFAOYSA-N
XLogP2.24
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 159079833
5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N-ethylpyrimidine-2,4-diamine
CID 59598757
5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
CID 11660966
2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetonitrile
CID 23276126
5-[(1,3-dimethyl-6-propan-2-ylindol-5-yl)methyl]pyrimidine-2,4-diamine
CID 59598651
2-N-benzyl-5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine
CID 11675544
5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride
CID 21280986
5-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 12752253
5-[[3,5-dimethoxy-4-(2-methylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 12752257
5-[[4,5-dimethoxy-2-(2-phenylpropyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 69180694
5-[5-[(dimethylamino)methyl]-4-methoxy-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine
CID 155471079
2,4-dimethoxy-5-propan-2-ylbenzonitrile
CID 117293477

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-4-propan-2-ylbenzonitrile?
The IUPAC name of 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-4-propan-2-ylbenzonitrile (CID 59598688) is 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-4-propan-2-ylbenzonitrile.
What is the SMILES notation for 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-4-propan-2-ylbenzonitrile?
The canonical SMILES for 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-4-propan-2-ylbenzonitrile is COc1cc(C(C)C)c(Cc2cnc(N)nc2N)cc1C#N.
What is the InChIKey of 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-4-propan-2-ylbenzonitrile?
The InChIKey is XJTHSJOUPAEYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O/c1-9(2)13-6-14(22-3)11(7-17)4-10(13)5-12-8-20-16(19)21-15(12)18/h4,6,8-9H,5H2,1-3H3,(H4,18,19,20,21).
What are the key properties of 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-4-propan-2-ylbenzonitrile?
5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-4-propan-2-ylbenzonitrile has a molecular weight of 297.36 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-4-propan-2-ylbenzonitrile is sourced from PubChem (CID 59598688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).