tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(4-methyl-2-oxo-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate

C28H37ClN6O5 — CID 164762117

IUPACtert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(4-methyl-2-oxo-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate
SMILESCC1OC(=O)Nc2ncnc(N3CCN(C(=O)[C@H](CN(C(=O)OC(C)(C)C)C(C)C)c4ccc(Cl)cc4)CC3)c21
InChIInChI=1S/C28H37ClN6O5/c1-17(2)35(27(38)40-28(4,5)6)15-21(19-7-9-20(29)10-8-19)25(36)34-13-11-33(12-14-34)24-22-18(3)39-26(37)32-23(22)30-16-31-24/h7-10,16-18,21H,11-15H2,1-6H3,(H,30,31,32,37)/t18?,21-/m1/s1
InChIKeyPTJSFTPIGUUDHU-BDPMCISCSA-N
MW573.09 g/mol
LogP4.83
Rot. Bonds6

About tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(4-methyl-2-oxo-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate

tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(4-methyl-2-oxo-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate (PubChem CID 164762117) has the molecular formula C28H37ClN6O5 and a molecular weight of 573.09 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(4-methyl-2-oxo-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(4-methyl-2-oxo-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate
PubChem CID164762117
Molecular FormulaC28H37ClN6O5
Molecular Weight573.09 g/mol
Exact Mass572.25
IUPAC Nametert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(4-methyl-2-oxo-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate
SMILESCC1OC(=O)Nc2ncnc(N3CCN(C(=O)[C@H](CN(C(=O)OC(C)(C)C)C(C)C)c4ccc(Cl)cc4)CC3)c21
InChIInChI=1S/C28H37ClN6O5/c1-17(2)35(27(38)40-28(4,5)6)15-21(19-7-9-20(29)10-8-19)25(36)34-13-11-33(12-14-34)24-22-18(3)39-26(37)32-23(22)30-16-31-24/h7-10,16-18,21H,11-15H2,1-6H3,(H,30,31,32,37)/t18?,21-/m1/s1
InChIKeyPTJSFTPIGUUDHU-BDPMCISCSA-N
XLogP4.83
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.09
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(4-methyl-2-oxo-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate with MolForge

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Related Compounds

tert-butyl N-[2-(4-chlorophenyl)-3-[4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate
CID 77269923
tert-butyl N-[2-(4-chlorophenyl)-3-[4-(7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate
CID 66617981
4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 71554695
[2-(4-chlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid
CID 67457794
tert-butyl N-[2-(4-chlorophenyl)-3-oxo-3-[4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]propyl]-N-propan-2-ylcarbamate
CID 68764798
(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-(5-methyl-7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 165102435
(2R,5S)-12-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-7,9,11-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-trien-6-one
CID 166848771
(2R,4S)-11-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-6,8,10-triazatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-5-one;hydrochloride
CID 165013595
(2S)-2-(4-chlorophenyl)-3-[2-hydroxyethyl(propan-2-yl)amino]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 70309557
5-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 166879711
(2S)-2-(4-chlorophenyl)-1-[4-(4-methyl-2-methylidene-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid
CID 165027235
tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)anilino]-3-oxopropyl]-N-propan-2-ylcarbamate
CID 156693950

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(4-methyl-2-oxo-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(4-methyl-2-oxo-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate (CID 164762117) is tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(4-methyl-2-oxo-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(4-methyl-2-oxo-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(4-methyl-2-oxo-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate is CC1OC(=O)Nc2ncnc(N3CCN(C(=O)[C@H](CN(C(=O)OC(C)(C)C)C(C)C)c4ccc(Cl)cc4)CC3)c21.
What is the InChIKey of tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(4-methyl-2-oxo-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate?
The InChIKey is PTJSFTPIGUUDHU-BDPMCISCSA-N. The full InChI is InChI=1S/C28H37ClN6O5/c1-17(2)35(27(38)40-28(4,5)6)15-21(19-7-9-20(29)10-8-19)25(36)34-13-11-33(12-14-34)24-22-18(3)39-26(37)32-23(22)30-16-31-24/h7-10,16-18,21H,11-15H2,1-6H3,(H,30,31,32,37)/t18?,21-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(4-methyl-2-oxo-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate?
tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(4-methyl-2-oxo-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate has a molecular weight of 573.09 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-(4-chlorophenyl)-3-[4-(4-methyl-2-oxo-1,4-dihydropyrimido[4,5-d][1,3]oxazin-5-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 164762117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).