N-(3-chloro-4-fluorophenyl)-6-methyl-2-(2-methylpropylamino)pyrimidine-4-carboxamide

C16H18ClFN4O — CID 109320915

IUPACN-(3-chloro-4-fluorophenyl)-6-methyl-2-(2-methylpropylamino)pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(F)c(Cl)c2)nc(NCC(C)C)n1
InChIInChI=1S/C16H18ClFN4O/c1-9(2)8-19-16-20-10(3)6-14(22-16)15(23)21-11-4-5-13(18)12(17)7-11/h4-7,9H,8H2,1-3H3,(H,21,23)(H,19,20,22)
InChIKeyCJWXUUNRPURTGT-UHFFFAOYSA-N
MW336.80 g/mol
LogP3.90
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-6-methyl-2-(2-methylpropylamino)pyrimidine-4-carboxamide

N-(3-chloro-4-fluorophenyl)-6-methyl-2-(2-methylpropylamino)pyrimidine-4-carboxamide (PubChem CID 109320915) has the molecular formula C16H18ClFN4O and a molecular weight of 336.80 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-methyl-2-(2-methylpropylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-methyl-2-(2-methylpropylamino)pyrimidine-4-carboxamide
PubChem CID109320915
Molecular FormulaC16H18ClFN4O
Molecular Weight336.80 g/mol
Exact Mass336.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-methyl-2-(2-methylpropylamino)pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(F)c(Cl)c2)nc(NCC(C)C)n1
InChIInChI=1S/C16H18ClFN4O/c1-9(2)8-19-16-20-10(3)6-14(22-16)15(23)21-11-4-5-13(18)12(17)7-11/h4-7,9H,8H2,1-3H3,(H,21,23)(H,19,20,22)
InChIKeyCJWXUUNRPURTGT-UHFFFAOYSA-N
XLogP3.90
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-fluorophenyl)-6-methyl-2-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109319375
6-methyl-2-(2-methylpropylamino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109320900
2-(butylamino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109320536
N-[4-(dimethylamino)phenyl]-6-methyl-2-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109320944
N-(3,4-dichlorophenyl)-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109333175
methyl 4-[[6-methyl-2-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109320941
N-(2-chlorophenyl)-6-methyl-2-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109320908
2-(3-chloro-4-fluoroanilino)-N-(4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109336900
2-(3-chloroanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109337037
2-(4-acetylanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109337359
N-(3-chloro-4-fluorophenyl)-2-(4-methoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109337357
N-(3-chloro-4-fluorophenyl)-6-(2-methylpropylamino)pyridazine-3-carboxamide
CID 109111081

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-methyl-2-(2-methylpropylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-methyl-2-(2-methylpropylamino)pyrimidine-4-carboxamide (CID 109320915) is N-(3-chloro-4-fluorophenyl)-6-methyl-2-(2-methylpropylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-methyl-2-(2-methylpropylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-methyl-2-(2-methylpropylamino)pyrimidine-4-carboxamide is Cc1cc(C(=O)Nc2ccc(F)c(Cl)c2)nc(NCC(C)C)n1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-methyl-2-(2-methylpropylamino)pyrimidine-4-carboxamide?
The InChIKey is CJWXUUNRPURTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4O/c1-9(2)8-19-16-20-10(3)6-14(22-16)15(23)21-11-4-5-13(18)12(17)7-11/h4-7,9H,8H2,1-3H3,(H,21,23)(H,19,20,22).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-methyl-2-(2-methylpropylamino)pyrimidine-4-carboxamide?
N-(3-chloro-4-fluorophenyl)-6-methyl-2-(2-methylpropylamino)pyrimidine-4-carboxamide has a molecular weight of 336.80 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-methyl-2-(2-methylpropylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109320915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).