2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-(2-methyl-5-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide

C21H28N6O3 — CID 159120995

IUPAC2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-(2-methyl-5-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCCC(=O)c1ccc(C)c(Nc2nc(N[C@H]3CCCC[C@@H]3N)[nH]c(=O)c2C(N)=O)c1
InChIInChI=1S/C21H28N6O3/c1-3-16(28)12-9-8-11(2)15(10-12)24-19-17(18(23)29)20(30)27-21(26-19)25-14-7-5-4-6-13(14)22/h8-10,13-14H,3-7,22H2,1-2H3,(H2,23,29)(H3,24,25,26,27,30)/t13-,14-/m0/s1
InChIKeyKFRQPXDXQNUUJM-KBPBESRZSA-N
MW412.49 g/mol
LogP2.20
Rot. Bonds7

About 2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-(2-methyl-5-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide

2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-(2-methyl-5-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 159120995) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-(2-methyl-5-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-(2-methyl-5-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID159120995
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-(2-methyl-5-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCCC(=O)c1ccc(C)c(Nc2nc(N[C@H]3CCCC[C@@H]3N)[nH]c(=O)c2C(N)=O)c1
InChIInChI=1S/C21H28N6O3/c1-3-16(28)12-9-8-11(2)15(10-12)24-19-17(18(23)29)20(30)27-21(26-19)25-14-7-5-4-6-13(14)22/h8-10,13-14H,3-7,22H2,1-2H3,(H2,23,29)(H3,24,25,26,27,30)/t13-,14-/m0/s1
InChIKeyKFRQPXDXQNUUJM-KBPBESRZSA-N
XLogP2.20
TPSA155.99 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-(2-methyl-5-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-(2-methyl-5-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide (CID 159120995) is 2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-(2-methyl-5-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-(2-methyl-5-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-(2-methyl-5-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide is CCC(=O)c1ccc(C)c(Nc2nc(N[C@H]3CCCC[C@@H]3N)[nH]c(=O)c2C(N)=O)c1.
What is the InChIKey of 2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-(2-methyl-5-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is KFRQPXDXQNUUJM-KBPBESRZSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-3-16(28)12-9-8-11(2)15(10-12)24-19-17(18(23)29)20(30)27-21(26-19)25-14-7-5-4-6-13(14)22/h8-10,13-14H,3-7,22H2,1-2H3,(H2,23,29)(H3,24,25,26,27,30)/t13-,14-/m0/s1.
What are the key properties of 2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-(2-methyl-5-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide?
2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-(2-methyl-5-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 2.20, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-(2-methyl-5-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 159120995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).