(4S)-3-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohexyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one

C26H29N5O2 — CID 71660496

IUPAC(4S)-3-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohexyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C2CCC(c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1
InChIInChI=1S/C26H29N5O2/c1-26(2)22(18-7-4-3-5-8-18)31(25(32)33-26)20-11-9-17(10-12-20)19-15-21(23(27)30-16-19)24-28-13-6-14-29-24/h3-8,13-17,20,22H,9-12H2,1-2H3,(H2,27,30)/t17?,20?,22-/m0/s1
InChIKeyQTAONPFQLNZKSD-QVHXHXEWSA-N
MW443.55 g/mol
LogP5.12
Rot. Bonds4

About (4S)-3-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohexyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohexyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 71660496) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is (4S)-3-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohexyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohexyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
PubChem CID71660496
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name(4S)-3-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohexyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C2CCC(c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1
InChIInChI=1S/C26H29N5O2/c1-26(2)22(18-7-4-3-5-8-18)31(25(32)33-26)20-11-9-17(10-12-20)19-15-21(23(27)30-16-19)24-28-13-6-14-29-24/h3-8,13-17,20,22H,9-12H2,1-2H3,(H2,27,30)/t17?,20?,22-/m0/s1
InChIKeyQTAONPFQLNZKSD-QVHXHXEWSA-N
XLogP5.12
TPSA94.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohexyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohexyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one (CID 71660496) is (4S)-3-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohexyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohexyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohexyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one is CC1(C)OC(=O)N(C2CCC(c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1.
What is the InChIKey of (4S)-3-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohexyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is QTAONPFQLNZKSD-QVHXHXEWSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-26(2)22(18-7-4-3-5-8-18)31(25(32)33-26)20-11-9-17(10-12-20)19-15-21(23(27)30-16-19)24-28-13-6-14-29-24/h3-8,13-17,20,22H,9-12H2,1-2H3,(H2,27,30)/t17?,20?,22-/m0/s1.
What are the key properties of (4S)-3-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohexyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohexyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 443.55 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohexyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 71660496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).