(4S)-3-[2-[[(1S)-1-(4-aminophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C18H23N5O2 — CID 89479047

IUPAC(4S)-3-[2-[[(1S)-1-(4-aminophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(N)cc2)n1
InChIInChI=1S/C18H23N5O2/c1-11(2)15-10-25-18(24)23(15)16-8-9-20-17(22-16)21-12(3)13-4-6-14(19)7-5-13/h4-9,11-12,15H,10,19H2,1-3H3,(H,20,21,22)/t12-,15+/m0/s1
InChIKeyDMWSMDBHPPIDAA-SWLSCSKDSA-N
MW341.42 g/mol
LogP3.21
Rot. Bonds5

About (4S)-3-[2-[[(1S)-1-(4-aminophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-[[(1S)-1-(4-aminophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 89479047) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-(4-aminophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-(4-aminophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID89479047
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name(4S)-3-[2-[[(1S)-1-(4-aminophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(N)cc2)n1
InChIInChI=1S/C18H23N5O2/c1-11(2)15-10-25-18(24)23(15)16-8-9-20-17(22-16)21-12(3)13-4-6-14(19)7-5-13/h4-9,11-12,15H,10,19H2,1-3H3,(H,20,21,22)/t12-,15+/m0/s1
InChIKeyDMWSMDBHPPIDAA-SWLSCSKDSA-N
XLogP3.21
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90415637
(4R)-4-[(1R)-1-fluoroethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 145954559
(S)-3-(2-(((S)-1-(5-(4-Fluoro-3-methylphenyl)pyrimidin-2-YL)ethyl)amino)pyrimidin-4-YL)-4-isopropyloxazolidin-2-one
CID 71542286
(4s)-3-{trans-4-[6-Amino-5-(Pyrimidin-2-Yl)pyridin-3-Yl]cyclohexyl}-5,5-Dimethyl-4-Phenyl-1,3-Oxazolidin-2-One
CID 71660496
(4s)-3-{4-[6-Amino-5-(Pyrimidin-2-Yl)pyridin-3-Yl]phenyl}-5,5-Dimethyl-4-Phenyl-1,3-Oxazolidin-2-One
CID 72193935
(4s)-3-(2-{[(1s)-1-Phenylethyl]amino}pyrimidin-4-Yl)-4-(Propan-2-Yl)-1,3-Oxazolidin-2-One
CID 89490055
N-{(3s)-1-[2-(Methylamino)pyrimidin-4-Yl]pyrrolidin-3-Yl}-N'-{4-[(Morpholin-4-Yl)methyl]-3-(Trifluoromethyl)phenyl}urea
CID 117995570
ethyl N-[(2S)-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate
CID 459876
(4R)-3-[2-[[(1S)-1-[1-[4-(difluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
CID 90454349
8-(2-methoxyethyl)-2-phenylamino-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330239
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 54
CID 5330240
ethyl N-(2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl)carbamate
CID 15153061

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-(4-aminophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-(4-aminophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 89479047) is (4S)-3-[2-[[(1S)-1-(4-aminophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[[(1S)-1-(4-aminophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-(4-aminophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(N)cc2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-(4-aminophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is DMWSMDBHPPIDAA-SWLSCSKDSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-11(2)15-10-25-18(24)23(15)16-8-9-20-17(22-16)21-12(3)13-4-6-14(19)7-5-13/h4-9,11-12,15H,10,19H2,1-3H3,(H,20,21,22)/t12-,15+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-(4-aminophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-(4-aminophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 341.42 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-(4-aminophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89479047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).