4-N-(5-chloro-2-methoxyphenyl)-6-N-(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine

C18H16ClFN4O — CID 112877874

IUPAC4-N-(5-chloro-2-methoxyphenyl)-6-N-(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine
SMILESCOc1ccc(Cl)cc1Nc1cc(Nc2ccc(F)cc2)nc(C)n1
InChIInChI=1S/C18H16ClFN4O/c1-11-21-17(23-14-6-4-13(20)5-7-14)10-18(22-11)24-15-9-12(19)3-8-16(15)25-2/h3-10H,1-2H3,(H2,21,22,23,24)
InChIKeyVMBYJJYHAQHMOL-UHFFFAOYSA-N
MW358.80 g/mol
LogP5.07
Rot. Bonds5

About 4-N-(5-chloro-2-methoxyphenyl)-6-N-(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine

4-N-(5-chloro-2-methoxyphenyl)-6-N-(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine (PubChem CID 112877874) has the molecular formula C18H16ClFN4O and a molecular weight of 358.80 g/mol. Its IUPAC name is 4-N-(5-chloro-2-methoxyphenyl)-6-N-(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-chloro-2-methoxyphenyl)-6-N-(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine
PubChem CID112877874
Molecular FormulaC18H16ClFN4O
Molecular Weight358.80 g/mol
Exact Mass358.10
IUPAC Name4-N-(5-chloro-2-methoxyphenyl)-6-N-(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine
SMILESCOc1ccc(Cl)cc1Nc1cc(Nc2ccc(F)cc2)nc(C)n1
InChIInChI=1S/C18H16ClFN4O/c1-11-21-17(23-14-6-4-13(20)5-7-14)10-18(22-11)24-15-9-12(19)3-8-16(15)25-2/h3-10H,1-2H3,(H2,21,22,23,24)
InChIKeyVMBYJJYHAQHMOL-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-(5-chloro-2-methoxyphenyl)-2-methyl-6-N-phenylpyrimidine-4,6-diamine
CID 112876894
4-N-(2,5-dimethoxyphenyl)-6-N-(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112877885
4-N-(5-chloro-2-methoxyphenyl)-6-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 80762755
6-N-(1,3-benzodioxol-5-yl)-4-N-(5-chloro-2-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112878235
4-N-(2-methoxy-5-methylphenyl)-2-methyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 112877102
6-N-(5-chloro-2-methoxyphenyl)-4-N-cyclopropyl-2-methylpyrimidine-4,6-diamine
CID 112867563
3-[[6-(5-chloro-2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878241
4-N,6-N-bis(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112877864
1-(5-chloro-2-methoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 50753216
4-N-(5-chloro-2-methoxyphenyl)-2-methyl-6-N-(2-methylpropyl)pyrimidine-4,6-diamine
CID 112868148
6-N-(5-chloro-2-methoxyphenyl)-4-N-cyclohexyl-2-methylpyrimidine-4,6-diamine
CID 112869079
6-N-(5-chloro-2-methoxyphenyl)-4-N-cycloheptyl-2-methylpyrimidine-4,6-diamine
CID 112876038

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-2-methoxyphenyl)-6-N-(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-chloro-2-methoxyphenyl)-6-N-(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine (CID 112877874) is 4-N-(5-chloro-2-methoxyphenyl)-6-N-(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-chloro-2-methoxyphenyl)-6-N-(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-chloro-2-methoxyphenyl)-6-N-(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine is COc1ccc(Cl)cc1Nc1cc(Nc2ccc(F)cc2)nc(C)n1.
What is the InChIKey of 4-N-(5-chloro-2-methoxyphenyl)-6-N-(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine?
The InChIKey is VMBYJJYHAQHMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O/c1-11-21-17(23-14-6-4-13(20)5-7-14)10-18(22-11)24-15-9-12(19)3-8-16(15)25-2/h3-10H,1-2H3,(H2,21,22,23,24).
What are the key properties of 4-N-(5-chloro-2-methoxyphenyl)-6-N-(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine?
4-N-(5-chloro-2-methoxyphenyl)-6-N-(4-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-(5-chloro-2-methoxyphenyl)-6-N-(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112877874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).