2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrido[4,3-d]pyrimidin-5-one

C20H32N6O — CID 131954263

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrido[4,3-d]pyrimidin-5-one
SMILESCc1cccc(NC2NC(N[C@@H]3CCCC[C@@H]3N)NC3CCNC(=O)C32)c1
InChIInChI=1S/C20H32N6O/c1-12-5-4-6-13(11-12)23-18-17-16(9-10-22-19(17)27)25-20(26-18)24-15-8-3-2-7-14(15)21/h4-6,11,14-18,20,23-26H,2-3,7-10,21H2,1H3,(H,22,27)/t14-,15+,16?,17?,18?,20?/m0/s1
InChIKeyPDVGOYZFKVOQFM-KJJLILKLSA-N
MW372.52 g/mol
LogP0.57
Rot. Bonds4

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrido[4,3-d]pyrimidin-5-one

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 131954263) has the molecular formula C20H32N6O and a molecular weight of 372.52 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrido[4,3-d]pyrimidin-5-one
PubChem CID131954263
Molecular FormulaC20H32N6O
Molecular Weight372.52 g/mol
Exact Mass372.26
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrido[4,3-d]pyrimidin-5-one
SMILESCc1cccc(NC2NC(N[C@@H]3CCCC[C@@H]3N)NC3CCNC(=O)C32)c1
InChIInChI=1S/C20H32N6O/c1-12-5-4-6-13(11-12)23-18-17-16(9-10-22-19(17)27)25-20(26-18)24-15-8-3-2-7-14(15)21/h4-6,11,14-18,20,23-26H,2-3,7-10,21H2,1H3,(H,22,27)/t14-,15+,16?,17?,18?,20?/m0/s1
InChIKeyPDVGOYZFKVOQFM-KJJLILKLSA-N
XLogP0.57
TPSA103.24 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.52
LogP ≤ 50.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrido[4,3-d]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrido[4,3-d]pyrimidin-5-one (CID 131954263) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrido[4,3-d]pyrimidin-5-one is Cc1cccc(NC2NC(N[C@@H]3CCCC[C@@H]3N)NC3CCNC(=O)C32)c1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is PDVGOYZFKVOQFM-KJJLILKLSA-N. The full InChI is InChI=1S/C20H32N6O/c1-12-5-4-6-13(11-12)23-18-17-16(9-10-22-19(17)27)25-20(26-18)24-15-8-3-2-7-14(15)21/h4-6,11,14-18,20,23-26H,2-3,7-10,21H2,1H3,(H,22,27)/t14-,15+,16?,17?,18?,20?/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrido[4,3-d]pyrimidin-5-one?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 372.52 g/mol, XLogP of 0.57, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-2,3,4,4a,6,7,8,8a-octahydro-1H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 131954263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).