tert-butyl N-[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-N-[4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)pyrimidin-2-yl]carbamate

C27H34N6O4 — CID 90343937

IUPACtert-butyl N-[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-N-[4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)pyrimidin-2-yl]carbamate
SMILESCC(C)C1COC(=O)N1c1ccnc(N(C(=O)OC(C)(C)C)[C@@H](C)c2ccc(-c3cnn(C)c3)cc2)n1
InChIInChI=1S/C27H34N6O4/c1-17(2)22-16-36-25(34)33(22)23-12-13-28-24(30-23)32(26(35)37-27(4,5)6)18(3)19-8-10-20(11-9-19)21-14-29-31(7)15-21/h8-15,17-18,22H,16H2,1-7H3/t18-,22?/m0/s1
InChIKeyITMAASUVPAQYAK-HXBUSHRASA-N
MW506.61 g/mol
LogP5.36
Rot. Bonds6

About tert-butyl N-[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-N-[4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)pyrimidin-2-yl]carbamate

tert-butyl N-[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-N-[4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)pyrimidin-2-yl]carbamate (PubChem CID 90343937) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-N-[4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-N-[4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)pyrimidin-2-yl]carbamate
PubChem CID90343937
Molecular FormulaC27H34N6O4
Molecular Weight506.61 g/mol
Exact Mass506.26
IUPAC Nametert-butyl N-[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-N-[4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)pyrimidin-2-yl]carbamate
SMILESCC(C)C1COC(=O)N1c1ccnc(N(C(=O)OC(C)(C)C)[C@@H](C)c2ccc(-c3cnn(C)c3)cc2)n1
InChIInChI=1S/C27H34N6O4/c1-17(2)22-16-36-25(34)33(22)23-12-13-28-24(30-23)32(26(35)37-27(4,5)6)18(3)19-8-10-20(11-9-19)21-14-29-31(7)15-21/h8-15,17-18,22H,16H2,1-7H3/t18-,22?/m0/s1
InChIKeyITMAASUVPAQYAK-HXBUSHRASA-N
XLogP5.36
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-N-[4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)pyrimidin-2-yl]carbamate with MolForge

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Related Compounds

(4S)-3-[2-[(2R)-2-[4-(1-methylpyrazol-4-yl)phenyl]propyl]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 146881808
(4S)-4-propan-2-yl-3-[2-[[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 130273094
tert-butyl N-[3-[4-[1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]anilino]phenyl]carbamate
CID 175390164
3-[2-[1-(6-tert-butyl-3-pyridinyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 123539403
3-[2-[[(1S)-1-(4-benzoylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89479420
3-[2-[1-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 123270812
(4S)-3-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89490149
(4R)-3-(2-fluoropyrimidin-4-yl)-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one
CID 90415866
tert-butyl 3-[[4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]-3,8-diazabicyclo[4.2.0]octane-8-carboxylate
CID 86730210
(4S)-3-[2-[[(1S)-1-[4-(dimethylamino)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489854
3-[2-[[(1S)-1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89479161
(4S)-3-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 86730222

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-N-[4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)pyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-N-[4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)pyrimidin-2-yl]carbamate (CID 90343937) is tert-butyl N-[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-N-[4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)pyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-N-[4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)pyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-N-[4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)pyrimidin-2-yl]carbamate is CC(C)C1COC(=O)N1c1ccnc(N(C(=O)OC(C)(C)C)[C@@H](C)c2ccc(-c3cnn(C)c3)cc2)n1.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-N-[4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)pyrimidin-2-yl]carbamate?
The InChIKey is ITMAASUVPAQYAK-HXBUSHRASA-N. The full InChI is InChI=1S/C27H34N6O4/c1-17(2)22-16-36-25(34)33(22)23-12-13-28-24(30-23)32(26(35)37-27(4,5)6)18(3)19-8-10-20(11-9-19)21-14-29-31(7)15-21/h8-15,17-18,22H,16H2,1-7H3/t18-,22?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-N-[4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)pyrimidin-2-yl]carbamate?
tert-butyl N-[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-N-[4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)pyrimidin-2-yl]carbamate has a molecular weight of 506.61 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]-N-[4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)pyrimidin-2-yl]carbamate is sourced from PubChem (CID 90343937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).