(4S)-3-[2-[[(1S)-1-(5-chloropyrimidin-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C16H19ClN6O2 — CID 90347609

IUPAC(4S)-3-[2-[[(1S)-1-(5-chloropyrimidin-2-yl)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)c2ncc(Cl)cn2)n1
InChIInChI=1S/C16H19ClN6O2/c1-9(2)12-8-25-16(24)23(12)13-4-5-18-15(22-13)21-10(3)14-19-6-11(17)7-20-14/h4-7,9-10,12H,8H2,1-3H3,(H,18,21,22)/t10-,12+/m0/s1
InChIKeyWIAMETNABDUINA-CMPLNLGQSA-N
MW362.82 g/mol
LogP3.07
Rot. Bonds5

About (4S)-3-[2-[[(1S)-1-(5-chloropyrimidin-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-[[(1S)-1-(5-chloropyrimidin-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 90347609) has the molecular formula C16H19ClN6O2 and a molecular weight of 362.82 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-(5-chloropyrimidin-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-(5-chloropyrimidin-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID90347609
Molecular FormulaC16H19ClN6O2
Molecular Weight362.82 g/mol
Exact Mass362.13
IUPAC Name(4S)-3-[2-[[(1S)-1-(5-chloropyrimidin-2-yl)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)c2ncc(Cl)cn2)n1
InChIInChI=1S/C16H19ClN6O2/c1-9(2)12-8-25-16(24)23(12)13-4-5-18-15(22-13)21-10(3)14-19-6-11(17)7-20-14/h4-7,9-10,12H,8H2,1-3H3,(H,18,21,22)/t10-,12+/m0/s1
InChIKeyWIAMETNABDUINA-CMPLNLGQSA-N
XLogP3.07
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-(5-chloropyrimidin-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-(5-chloropyrimidin-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 90347609) is (4S)-3-[2-[[(1S)-1-(5-chloropyrimidin-2-yl)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-(5-chloropyrimidin-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-(5-chloropyrimidin-2-yl)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)c2ncc(Cl)cn2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-(5-chloropyrimidin-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is WIAMETNABDUINA-CMPLNLGQSA-N. The full InChI is InChI=1S/C16H19ClN6O2/c1-9(2)12-8-25-16(24)23(12)13-4-5-18-15(22-13)21-10(3)14-19-6-11(17)7-20-14/h4-7,9-10,12H,8H2,1-3H3,(H,18,21,22)/t10-,12+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-(5-chloropyrimidin-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-(5-chloropyrimidin-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 362.82 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-(5-chloropyrimidin-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 90347609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).