3-[6-chloro-2-[[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

C19H19ClN6O2 — CID 89490016

IUPAC3-[6-chloro-2-[[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nc(Cl)cc(N2CCOC2=O)n1)c1ccc(-c2cnn(C)c2)cc1
InChIInChI=1S/C19H19ClN6O2/c1-12(13-3-5-14(6-4-13)15-10-21-25(2)11-15)22-18-23-16(20)9-17(24-18)26-7-8-28-19(26)27/h3-6,9-12H,7-8H2,1-2H3,(H,22,23,24)/t12-/m0/s1
InChIKeySNUBOOQYWJQJPN-LBPRGKRZSA-N
MW398.85 g/mol
LogP3.66
Rot. Bonds5

About 3-[6-chloro-2-[[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

3-[6-chloro-2-[[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 89490016) has the molecular formula C19H19ClN6O2 and a molecular weight of 398.85 g/mol. Its IUPAC name is 3-[6-chloro-2-[[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[6-chloro-2-[[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID89490016
Molecular FormulaC19H19ClN6O2
Molecular Weight398.85 g/mol
Exact Mass398.13
IUPAC Name3-[6-chloro-2-[[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nc(Cl)cc(N2CCOC2=O)n1)c1ccc(-c2cnn(C)c2)cc1
InChIInChI=1S/C19H19ClN6O2/c1-12(13-3-5-14(6-4-13)15-10-21-25(2)11-15)22-18-23-16(20)9-17(24-18)26-7-8-28-19(26)27/h3-6,9-12H,7-8H2,1-2H3,(H,22,23,24)/t12-/m0/s1
InChIKeySNUBOOQYWJQJPN-LBPRGKRZSA-N
XLogP3.66
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-[[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[6-chloro-2-[[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 89490016) is 3-[6-chloro-2-[[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[6-chloro-2-[[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[6-chloro-2-[[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is C[C@H](Nc1nc(Cl)cc(N2CCOC2=O)n1)c1ccc(-c2cnn(C)c2)cc1.
What is the InChIKey of 3-[6-chloro-2-[[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is SNUBOOQYWJQJPN-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19ClN6O2/c1-12(13-3-5-14(6-4-13)15-10-21-25(2)11-15)22-18-23-16(20)9-17(24-18)26-7-8-28-19(26)27/h3-6,9-12H,7-8H2,1-2H3,(H,22,23,24)/t12-/m0/s1.
What are the key properties of 3-[6-chloro-2-[[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
3-[6-chloro-2-[[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 398.85 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-2-[[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 89490016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).