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

C18H21ClN4O2 — CID 86730222

IUPAC(4S)-3-[2-[[(1S)-1-(4-chlorophenyl)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(Cl)cc2)n1
InChIInChI=1S/C18H21ClN4O2/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,10H2,1-3H3,(H,20,21,22)/t12-,15+/m0/s1
InChIKeyJCWYQRYUDAIGKI-SWLSCSKDSA-N
MW360.85 g/mol
LogP4.28
Rot. Bonds5

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

(4S)-3-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 86730222) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID86730222
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name(4S)-3-[2-[[(1S)-1-(4-chlorophenyl)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(Cl)cc2)n1
InChIInChI=1S/C18H21ClN4O2/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,10H2,1-3H3,(H,20,21,22)/t12-,15+/m0/s1
InChIKeyJCWYQRYUDAIGKI-SWLSCSKDSA-N
XLogP4.28
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 86730222) is (4S)-3-[2-[[(1S)-1-(4-chlorophenyl)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-chlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-(4-chlorophenyl)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(Cl)cc2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is JCWYQRYUDAIGKI-SWLSCSKDSA-N. The full InChI is InChI=1S/C18H21ClN4O2/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,10H2,1-3H3,(H,20,21,22)/t12-,15+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 360.85 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 86730222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).