N-[3-chloro-4-(2,2-dimethylpropanoylamino)phenyl]-2,6-dimethylpyrimidine-4-carboxamide

C18H21ClN4O2 — CID 131933226

IUPACN-[3-chloro-4-(2,2-dimethylpropanoylamino)phenyl]-2,6-dimethylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(NC(=O)C(C)(C)C)c(Cl)c2)nc(C)n1
InChIInChI=1S/C18H21ClN4O2/c1-10-8-15(21-11(2)20-10)16(24)22-12-6-7-14(13(19)9-12)23-17(25)18(3,4)5/h6-9H,1-5H3,(H,22,24)(H,23,25)
InChIKeyAJIXHUDSTOKVNH-UHFFFAOYSA-N
MW360.85 g/mol
LogP3.98
Rot. Bonds3

About N-[3-chloro-4-(2,2-dimethylpropanoylamino)phenyl]-2,6-dimethylpyrimidine-4-carboxamide

N-[3-chloro-4-(2,2-dimethylpropanoylamino)phenyl]-2,6-dimethylpyrimidine-4-carboxamide (PubChem CID 131933226) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is N-[3-chloro-4-(2,2-dimethylpropanoylamino)phenyl]-2,6-dimethylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(2,2-dimethylpropanoylamino)phenyl]-2,6-dimethylpyrimidine-4-carboxamide
PubChem CID131933226
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC NameN-[3-chloro-4-(2,2-dimethylpropanoylamino)phenyl]-2,6-dimethylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(NC(=O)C(C)(C)C)c(Cl)c2)nc(C)n1
InChIInChI=1S/C18H21ClN4O2/c1-10-8-15(21-11(2)20-10)16(24)22-12-6-7-14(13(19)9-12)23-17(25)18(3,4)5/h6-9H,1-5H3,(H,22,24)(H,23,25)
InChIKeyAJIXHUDSTOKVNH-UHFFFAOYSA-N
XLogP3.98
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dichlorophenyl)-2,6-dimethylpyrimidine-4-carboxamide
CID 110864036
N-(4-chloro-2-methylphenyl)-2,6-dimethylpyrimidine-4-carboxamide
CID 110859165
N-(3,4-difluorophenyl)-2,6-dimethylpyrimidine-4-carboxamide
CID 110865349
N-(4-fluorophenyl)-2,6-dimethylpyrimidine-4-carboxamide
CID 110858651
N-(3-acetamidophenyl)-2,6-dimethylpyrimidine-4-carboxamide
CID 110861303
N-(2,5-dichlorophenyl)-2,6-dimethylpyrimidine-4-carboxamide
CID 110864118
N-(3-bromophenyl)-2,6-dimethylpyrimidine-4-carboxamide
CID 110862863
N-(5-chloro-2-methylphenyl)-2,6-dimethylpyrimidine-4-carboxamide
CID 110859086
N-[2-chloro-4-(2,2-dimethylpropanoylamino)phenyl]thiophene-2-carboxamide
CID 17296780
N-(3,4-dichlorophenyl)-2-methylpyrimidine-4-carboxamide
CID 47255119
N-(3,4-dichlorophenyl)-6-(2-methoxyethylamino)-2-methylpyrimidine-4-carboxamide
CID 109364786
N-(3,4-dichlorophenyl)-2-(diethylamino)-6-methylpyrimidine-4-carboxamide
CID 109332307

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(2,2-dimethylpropanoylamino)phenyl]-2,6-dimethylpyrimidine-4-carboxamide?
The IUPAC name of N-[3-chloro-4-(2,2-dimethylpropanoylamino)phenyl]-2,6-dimethylpyrimidine-4-carboxamide (CID 131933226) is N-[3-chloro-4-(2,2-dimethylpropanoylamino)phenyl]-2,6-dimethylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(2,2-dimethylpropanoylamino)phenyl]-2,6-dimethylpyrimidine-4-carboxamide?
The canonical SMILES for N-[3-chloro-4-(2,2-dimethylpropanoylamino)phenyl]-2,6-dimethylpyrimidine-4-carboxamide is Cc1cc(C(=O)Nc2ccc(NC(=O)C(C)(C)C)c(Cl)c2)nc(C)n1.
What is the InChIKey of N-[3-chloro-4-(2,2-dimethylpropanoylamino)phenyl]-2,6-dimethylpyrimidine-4-carboxamide?
The InChIKey is AJIXHUDSTOKVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-10-8-15(21-11(2)20-10)16(24)22-12-6-7-14(13(19)9-12)23-17(25)18(3,4)5/h6-9H,1-5H3,(H,22,24)(H,23,25).
What are the key properties of N-[3-chloro-4-(2,2-dimethylpropanoylamino)phenyl]-2,6-dimethylpyrimidine-4-carboxamide?
N-[3-chloro-4-(2,2-dimethylpropanoylamino)phenyl]-2,6-dimethylpyrimidine-4-carboxamide has a molecular weight of 360.85 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(2,2-dimethylpropanoylamino)phenyl]-2,6-dimethylpyrimidine-4-carboxamide is sourced from PubChem (CID 131933226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).