4-N-[(2,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine

C14H18N4O2S — CID 80815552

IUPAC4-N-[(2,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2cc(N)nc(SC)n2)c(OC)c1
InChIInChI=1S/C14H18N4O2S/c1-19-10-5-4-9(11(6-10)20-2)8-16-13-7-12(15)17-14(18-13)21-3/h4-7H,8H2,1-3H3,(H3,15,16,17,18)
InChIKeyKXFXXBROIRVWNV-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.41
Rot. Bonds6

About 4-N-[(2,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine

4-N-[(2,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine (PubChem CID 80815552) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-N-[(2,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(2,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
PubChem CID80815552
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name4-N-[(2,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2cc(N)nc(SC)n2)c(OC)c1
InChIInChI=1S/C14H18N4O2S/c1-19-10-5-4-9(11(6-10)20-2)8-16-13-7-12(15)17-14(18-13)21-3/h4-7H,8H2,1-3H3,(H3,15,16,17,18)
InChIKeyKXFXXBROIRVWNV-UHFFFAOYSA-N
XLogP2.41
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-[(2,4-dimethoxyphenyl)methyl]-2-(fluoromethyl)pyrimidine-4,6-diamine
CID 169247534
4-N-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluoroethyl)pyrimidine-4,6-diamine
CID 170305614
4-N-[(2,4-dimethoxyphenyl)methyl]-2-[(1R)-1-fluoroethyl]pyrimidine-4,6-diamine
CID 175947842
N-[(2,4-dimethoxyphenyl)methyl]-4-methoxyaniline
CID 11587152
ethyl 4-[(2,4-dimethoxyphenyl)methylamino]-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate
CID 122442173
N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine;pyrimidin-4-amine
CID 159861380
N-[(2,4-dimethoxyphenyl)methyl]pyrazin-2-amine
CID 60966861
6-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]pyrazin-2-amine
CID 118510223
4-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoropyrimidine-2,4-diamine
CID 80829199
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
6-[(2,4-dimethoxyphenyl)methylamino]pyridine-2-carbothioamide
CID 64596075
4-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
CID 72870091

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(2,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine (CID 80815552) is 4-N-[(2,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(2,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(2,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine is COc1ccc(CNc2cc(N)nc(SC)n2)c(OC)c1.
What is the InChIKey of 4-N-[(2,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine?
The InChIKey is KXFXXBROIRVWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-19-10-5-4-9(11(6-10)20-2)8-16-13-7-12(15)17-14(18-13)21-3/h4-7H,8H2,1-3H3,(H3,15,16,17,18).
What are the key properties of 4-N-[(2,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine?
4-N-[(2,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine has a molecular weight of 306.39 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 80815552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).