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

C17H19ClN6O2 — CID 44594516

IUPAC2-[4-[acetyl(methyl)amino]-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
SMILESCC(=O)N(C)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1Cl
InChIInChI=1S/C17H19ClN6O2/c1-9(25)24(2)14-6-5-11(7-13(14)18)22-17-20-8-12(15(19)26)16(23-17)21-10-3-4-10/h5-8,10H,3-4H2,1-2H3,(H2,19,26)(H2,20,21,22,23)
InChIKeyCKBFCBOIEWIJNQ-UHFFFAOYSA-N
MW374.83 g/mol
LogP2.53
Rot. Bonds6

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

2-[4-[acetyl(methyl)amino]-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide (PubChem CID 44594516) has the molecular formula C17H19ClN6O2 and a molecular weight of 374.83 g/mol. Its IUPAC name is 2-[4-[acetyl(methyl)amino]-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[acetyl(methyl)amino]-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
PubChem CID44594516
Molecular FormulaC17H19ClN6O2
Molecular Weight374.83 g/mol
Exact Mass374.13
IUPAC Name2-[4-[acetyl(methyl)amino]-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
SMILESCC(=O)N(C)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1Cl
InChIInChI=1S/C17H19ClN6O2/c1-9(25)24(2)14-6-5-11(7-13(14)18)22-17-20-8-12(15(19)26)16(23-17)21-10-3-4-10/h5-8,10H,3-4H2,1-2H3,(H2,19,26)(H2,20,21,22,23)
InChIKeyCKBFCBOIEWIJNQ-UHFFFAOYSA-N
XLogP2.53
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 52.53
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-(cyclopropylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[acetyl(methyl)amino]-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide (CID 44594516) is 2-[4-[acetyl(methyl)amino]-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[acetyl(methyl)amino]-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[acetyl(methyl)amino]-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide is CC(=O)N(C)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1Cl.
What is the InChIKey of 2-[4-[acetyl(methyl)amino]-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide?
The InChIKey is CKBFCBOIEWIJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O2/c1-9(25)24(2)14-6-5-11(7-13(14)18)22-17-20-8-12(15(19)26)16(23-17)21-10-3-4-10/h5-8,10H,3-4H2,1-2H3,(H2,19,26)(H2,20,21,22,23).
What are the key properties of 2-[4-[acetyl(methyl)amino]-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide?
2-[4-[acetyl(methyl)amino]-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide has a molecular weight of 374.83 g/mol, XLogP of 2.53, 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-(cyclopropylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 44594516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).