(4S)-5-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one

C24H29ClN6O3 — CID 164762142

IUPAC(4S)-5-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)OC(=O)N3)[C@H]2C[C@H]21)c1ccc(Cl)cc1
InChIInChI=1S/C24H29ClN6O3/c1-13(2)26-11-17(15-4-6-16(25)7-5-15)23(32)31-9-8-30(18-10-19(18)31)22-20-14(3)34-24(33)29-21(20)27-12-28-22/h4-7,12-14,17-19,26H,8-11H2,1-3H3,(H,27,28,29,33)/t14-,17+,18-,19+/m0/s1
InChIKeyUHWWJBSCMVJFFQ-KLIQENQMSA-N
MW484.99 g/mol
LogP3.32
Rot. Bonds6

About (4S)-5-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one

(4S)-5-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 164762142) has the molecular formula C24H29ClN6O3 and a molecular weight of 484.99 g/mol. Its IUPAC name is (4S)-5-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4S)-5-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID164762142
Molecular FormulaC24H29ClN6O3
Molecular Weight484.99 g/mol
Exact Mass484.20
IUPAC Name(4S)-5-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)OC(=O)N3)[C@H]2C[C@H]21)c1ccc(Cl)cc1
InChIInChI=1S/C24H29ClN6O3/c1-13(2)26-11-17(15-4-6-16(25)7-5-15)23(32)31-9-8-30(18-10-19(18)31)22-20-14(3)34-24(33)29-21(20)27-12-28-22/h4-7,12-14,17-19,26H,8-11H2,1-3H3,(H,27,28,29,33)/t14-,17+,18-,19+/m0/s1
InChIKeyUHWWJBSCMVJFFQ-KLIQENQMSA-N
XLogP3.32
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.99
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S)-5-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of (4S)-5-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (CID 164762142) is (4S)-5-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for (4S)-5-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for (4S)-5-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)OC(=O)N3)[C@H]2C[C@H]21)c1ccc(Cl)cc1.
What is the InChIKey of (4S)-5-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is UHWWJBSCMVJFFQ-KLIQENQMSA-N. The full InChI is InChI=1S/C24H29ClN6O3/c1-13(2)26-11-17(15-4-6-16(25)7-5-15)23(32)31-9-8-30(18-10-19(18)31)22-20-14(3)34-24(33)29-21(20)27-12-28-22/h4-7,12-14,17-19,26H,8-11H2,1-3H3,(H,27,28,29,33)/t14-,17+,18-,19+/m0/s1.
What are the key properties of (4S)-5-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
(4S)-5-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 484.99 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 164762142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).