(4S)-5-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one

C23H29ClN6O3 — CID 155038021

IUPAC(4S)-5-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-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)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN6O3/c1-14(2)25-12-18(16-4-6-17(24)7-5-16)22(31)30-10-8-29(9-11-30)21-19-15(3)33-23(32)28-20(19)26-13-27-21/h4-7,13-15,18,25H,8-12H2,1-3H3,(H,26,27,28,32)/t15-,18+/m0/s1
InChIKeyDHMFFVNUPLZBKN-MAUKXSAKSA-N
MW472.98 g/mol
LogP3.18
Rot. Bonds6

About (4S)-5-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one

(4S)-5-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 155038021) has the molecular formula C23H29ClN6O3 and a molecular weight of 472.98 g/mol. Its IUPAC name is (4S)-5-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4S)-5-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID155038021
Molecular FormulaC23H29ClN6O3
Molecular Weight472.98 g/mol
Exact Mass472.20
IUPAC Name(4S)-5-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-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)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN6O3/c1-14(2)25-12-18(16-4-6-17(24)7-5-16)22(31)30-10-8-29(9-11-30)21-19-15(3)33-23(32)28-20(19)26-13-27-21/h4-7,13-15,18,25H,8-12H2,1-3H3,(H,26,27,28,32)/t15-,18+/m0/s1
InChIKeyDHMFFVNUPLZBKN-MAUKXSAKSA-N
XLogP3.18
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.98
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of (4S)-5-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (CID 155038021) is (4S)-5-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for (4S)-5-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for (4S)-5-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-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)CC1)c1ccc(Cl)cc1.
What is the InChIKey of (4S)-5-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is DHMFFVNUPLZBKN-MAUKXSAKSA-N. The full InChI is InChI=1S/C23H29ClN6O3/c1-14(2)25-12-18(16-4-6-17(24)7-5-16)22(31)30-10-8-29(9-11-30)21-19-15(3)33-23(32)28-20(19)26-13-27-21/h4-7,13-15,18,25H,8-12H2,1-3H3,(H,26,27,28,32)/t15-,18+/m0/s1.
What are the key properties of (4S)-5-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
(4S)-5-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 472.98 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 155038021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).