4-N-(3-chloro-4-methoxyphenyl)-6-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine

C18H16ClFN4O — CID 112878205

IUPAC4-N-(3-chloro-4-methoxyphenyl)-6-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2cc(Nc3cccc(F)c3)nc(C)n2)cc1Cl
InChIInChI=1S/C18H16ClFN4O/c1-11-21-17(23-13-5-3-4-12(20)8-13)10-18(22-11)24-14-6-7-16(25-2)15(19)9-14/h3-10H,1-2H3,(H2,21,22,23,24)
InChIKeyYKBIHTQSMQRNMG-UHFFFAOYSA-N
MW358.80 g/mol
LogP5.07
Rot. Bonds5

About 4-N-(3-chloro-4-methoxyphenyl)-6-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine

4-N-(3-chloro-4-methoxyphenyl)-6-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine (PubChem CID 112878205) has the molecular formula C18H16ClFN4O and a molecular weight of 358.80 g/mol. Its IUPAC name is 4-N-(3-chloro-4-methoxyphenyl)-6-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-methoxyphenyl)-6-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine
PubChem CID112878205
Molecular FormulaC18H16ClFN4O
Molecular Weight358.80 g/mol
Exact Mass358.10
IUPAC Name4-N-(3-chloro-4-methoxyphenyl)-6-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2cc(Nc3cccc(F)c3)nc(C)n2)cc1Cl
InChIInChI=1S/C18H16ClFN4O/c1-11-21-17(23-13-5-3-4-12(20)8-13)10-18(22-11)24-14-6-7-16(25-2)15(19)9-14/h3-10H,1-2H3,(H2,21,22,23,24)
InChIKeyYKBIHTQSMQRNMG-UHFFFAOYSA-N
XLogP5.07
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.80
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(3-chloro-4-methoxyphenyl)-6-N-(3-chlorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112877975
N-(3-chloro-4-methoxyphenyl)-6-(3-fluoroanilino)-2-methylpyrimidine-4-carboxamide
CID 112850391
3-[[6-(3-chloro-4-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878212
6-chloro-N-(3-chloro-4-methoxyphenyl)-2-methylpyrimidin-4-amine
CID 62480912
6-N-(3-fluorophenyl)-4-N-(2-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112878300
4-N-(3-fluorophenyl)-6-N-(3-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112878355
4-N-(3-chloro-4-methoxyphenyl)-2-methyl-6-N-(2-methylpropyl)pyrimidine-4,6-diamine
CID 112868147
4-N-(3-fluorophenyl)-2-methyl-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112877722
4-N-(3-chloro-4-methoxyphenyl)-6-N-[(2-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872842
4-N-(3-chloro-4-methoxyphenyl)-6-N-[(4-chlorophenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872728
6-N-(3-chloro-4-methoxyphenyl)-4-N,4-N-diethyl-2-methylpyrimidine-4,6-diamine
CID 112875685
4-N-(3-chloro-4-methoxyphenyl)-2-N-(2,6-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112930282

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-methoxyphenyl)-6-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-methoxyphenyl)-6-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine (CID 112878205) is 4-N-(3-chloro-4-methoxyphenyl)-6-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-methoxyphenyl)-6-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-methoxyphenyl)-6-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine is COc1ccc(Nc2cc(Nc3cccc(F)c3)nc(C)n2)cc1Cl.
What is the InChIKey of 4-N-(3-chloro-4-methoxyphenyl)-6-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine?
The InChIKey is YKBIHTQSMQRNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O/c1-11-21-17(23-13-5-3-4-12(20)8-13)10-18(22-11)24-14-6-7-16(25-2)15(19)9-14/h3-10H,1-2H3,(H2,21,22,23,24).
What are the key properties of 4-N-(3-chloro-4-methoxyphenyl)-6-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine?
4-N-(3-chloro-4-methoxyphenyl)-6-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine has a molecular weight of 358.80 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-methoxyphenyl)-6-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112878205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).