2-[4-[acetyl(methyl)amino]-3-chloroanilino]-4-(cyclobutylamino)pyrimidine-5-carboxamide

C18H21ClN6O2 — CID 44594083

IUPAC2-[4-[acetyl(methyl)amino]-3-chloroanilino]-4-(cyclobutylamino)pyrimidine-5-carboxamide
SMILESCC(=O)N(C)c1ccc(Nc2ncc(C(N)=O)c(NC3CCC3)n2)cc1Cl
InChIInChI=1S/C18H21ClN6O2/c1-10(26)25(2)15-7-6-12(8-14(15)19)23-18-21-9-13(16(20)27)17(24-18)22-11-4-3-5-11/h6-9,11H,3-5H2,1-2H3,(H2,20,27)(H2,21,22,23,24)
InChIKeyJKNQFTGHOZBUFP-UHFFFAOYSA-N
MW388.86 g/mol
LogP2.92
Rot. Bonds6

About 2-[4-[acetyl(methyl)amino]-3-chloroanilino]-4-(cyclobutylamino)pyrimidine-5-carboxamide

2-[4-[acetyl(methyl)amino]-3-chloroanilino]-4-(cyclobutylamino)pyrimidine-5-carboxamide (PubChem CID 44594083) has the molecular formula C18H21ClN6O2 and a molecular weight of 388.86 g/mol. Its IUPAC name is 2-[4-[acetyl(methyl)amino]-3-chloroanilino]-4-(cyclobutylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[acetyl(methyl)amino]-3-chloroanilino]-4-(cyclobutylamino)pyrimidine-5-carboxamide
PubChem CID44594083
Molecular FormulaC18H21ClN6O2
Molecular Weight388.86 g/mol
Exact Mass388.14
IUPAC Name2-[4-[acetyl(methyl)amino]-3-chloroanilino]-4-(cyclobutylamino)pyrimidine-5-carboxamide
SMILESCC(=O)N(C)c1ccc(Nc2ncc(C(N)=O)c(NC3CCC3)n2)cc1Cl
InChIInChI=1S/C18H21ClN6O2/c1-10(26)25(2)15-7-6-12(8-14(15)19)23-18-21-9-13(16(20)27)17(24-18)22-11-4-3-5-11/h6-9,11H,3-5H2,1-2H3,(H2,20,27)(H2,21,22,23,24)
InChIKeyJKNQFTGHOZBUFP-UHFFFAOYSA-N
XLogP2.92
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[acetyl(methyl)amino]-3-chloroanilino]-4-(cyclobutylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[acetyl(methyl)amino]-3-chloroanilino]-4-(cyclobutylamino)pyrimidine-5-carboxamide (CID 44594083) is 2-[4-[acetyl(methyl)amino]-3-chloroanilino]-4-(cyclobutylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[acetyl(methyl)amino]-3-chloroanilino]-4-(cyclobutylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[acetyl(methyl)amino]-3-chloroanilino]-4-(cyclobutylamino)pyrimidine-5-carboxamide is CC(=O)N(C)c1ccc(Nc2ncc(C(N)=O)c(NC3CCC3)n2)cc1Cl.
What is the InChIKey of 2-[4-[acetyl(methyl)amino]-3-chloroanilino]-4-(cyclobutylamino)pyrimidine-5-carboxamide?
The InChIKey is JKNQFTGHOZBUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O2/c1-10(26)25(2)15-7-6-12(8-14(15)19)23-18-21-9-13(16(20)27)17(24-18)22-11-4-3-5-11/h6-9,11H,3-5H2,1-2H3,(H2,20,27)(H2,21,22,23,24).
What are the key properties of 2-[4-[acetyl(methyl)amino]-3-chloroanilino]-4-(cyclobutylamino)pyrimidine-5-carboxamide?
2-[4-[acetyl(methyl)amino]-3-chloroanilino]-4-(cyclobutylamino)pyrimidine-5-carboxamide has a molecular weight of 388.86 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[acetyl(methyl)amino]-3-chloroanilino]-4-(cyclobutylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 44594083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).