2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-fluorophenyl)pyrimidine-2,4-diamine

C18H16ClFN4O — CID 112903458

IUPAC2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-fluorophenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Cl)c(C)cc1Nc1nccc(Nc2ccccc2F)n1
InChIInChI=1S/C18H16ClFN4O/c1-11-9-15(16(25-2)10-12(11)19)23-18-21-8-7-17(24-18)22-14-6-4-3-5-13(14)20/h3-10H,1-2H3,(H2,21,22,23,24)
InChIKeyCFIIATUWIKFDQD-UHFFFAOYSA-N
MW358.80 g/mol
LogP5.07
Rot. Bonds5

About 2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-fluorophenyl)pyrimidine-2,4-diamine

2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-fluorophenyl)pyrimidine-2,4-diamine (PubChem CID 112903458) has the molecular formula C18H16ClFN4O and a molecular weight of 358.80 g/mol. Its IUPAC name is 2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-fluorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-fluorophenyl)pyrimidine-2,4-diamine
PubChem CID112903458
Molecular FormulaC18H16ClFN4O
Molecular Weight358.80 g/mol
Exact Mass358.10
IUPAC Name2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-fluorophenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Cl)c(C)cc1Nc1nccc(Nc2ccccc2F)n1
InChIInChI=1S/C18H16ClFN4O/c1-11-9-15(16(25-2)10-12(11)19)23-18-21-8-7-17(24-18)22-14-6-4-3-5-13(14)20/h3-10H,1-2H3,(H2,21,22,23,24)
InChIKeyCFIIATUWIKFDQD-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-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(2,6-difluorophenyl)pyrimidine-2,4-diamine
CID 112906745
2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929358
2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine
CID 112903799
4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(2-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
CID 112905095
2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112883322
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-fluoroanilino)pyridine-4-carboxamide
CID 109177274
2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112903101
4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112889389
4-N-(5-chloro-2-methoxyphenyl)-2-N-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 112903886
2-N-(5-chloro-2-methoxyphenyl)-4-N-(5-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 112903920
4-N-(4-chloro-2,5-dimethoxyphenyl)-6-N-(2-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112877853
4-N-(5-chloro-2-methoxyphenyl)-2-N-(2,6-difluorophenyl)pyrimidine-2,4-diamine
CID 112904387

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-fluorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-fluorophenyl)pyrimidine-2,4-diamine (CID 112903458) is 2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-fluorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-fluorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-fluorophenyl)pyrimidine-2,4-diamine is COc1cc(Cl)c(C)cc1Nc1nccc(Nc2ccccc2F)n1.
What is the InChIKey of 2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-fluorophenyl)pyrimidine-2,4-diamine?
The InChIKey is CFIIATUWIKFDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O/c1-11-9-15(16(25-2)10-12(11)19)23-18-21-8-7-17(24-18)22-14-6-4-3-5-13(14)20/h3-10H,1-2H3,(H2,21,22,23,24).
What are the key properties of 2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-fluorophenyl)pyrimidine-2,4-diamine?
2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-fluorophenyl)pyrimidine-2,4-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 2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-fluorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112903458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).