5,5-dimethyl-4-(1-methylcyclohexa-2,4-dien-1-yl)-3-[4-(6-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)cyclohexyl]-1,3-oxazolidin-2-one

C27H32N4O3 — CID 123179675

IUPAC5,5-dimethyl-4-(1-methylcyclohexa-2,4-dien-1-yl)-3-[4-(6-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)cyclohexyl]-1,3-oxazolidin-2-one
SMILESCC1(C2N(C3CCC(c4c[nH]c(=O)c(-c5ncccn5)c4)CC3)C(=O)OC2(C)C)C=CC=CC1
InChIInChI=1S/C27H32N4O3/c1-26(2)24(27(3)12-5-4-6-13-27)31(25(33)34-26)20-10-8-18(9-11-20)19-16-21(23(32)30-17-19)22-28-14-7-15-29-22/h4-7,12,14-18,20,24H,8-11,13H2,1-3H3,(H,30,32)
InChIKeyBNECPFPNQMEYEZ-UHFFFAOYSA-N
MW460.58 g/mol
LogP4.98
Rot. Bonds4

About 5,5-dimethyl-4-(1-methylcyclohexa-2,4-dien-1-yl)-3-[4-(6-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)cyclohexyl]-1,3-oxazolidin-2-one

5,5-dimethyl-4-(1-methylcyclohexa-2,4-dien-1-yl)-3-[4-(6-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)cyclohexyl]-1,3-oxazolidin-2-one (PubChem CID 123179675) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 5,5-dimethyl-4-(1-methylcyclohexa-2,4-dien-1-yl)-3-[4-(6-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)cyclohexyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5,5-dimethyl-4-(1-methylcyclohexa-2,4-dien-1-yl)-3-[4-(6-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)cyclohexyl]-1,3-oxazolidin-2-one
PubChem CID123179675
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name5,5-dimethyl-4-(1-methylcyclohexa-2,4-dien-1-yl)-3-[4-(6-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)cyclohexyl]-1,3-oxazolidin-2-one
SMILESCC1(C2N(C3CCC(c4c[nH]c(=O)c(-c5ncccn5)c4)CC3)C(=O)OC2(C)C)C=CC=CC1
InChIInChI=1S/C27H32N4O3/c1-26(2)24(27(3)12-5-4-6-13-27)31(25(33)34-26)20-10-8-18(9-11-20)19-16-21(23(32)30-17-19)22-28-14-7-15-29-22/h4-7,12,14-18,20,24H,8-11,13H2,1-3H3,(H,30,32)
InChIKeyBNECPFPNQMEYEZ-UHFFFAOYSA-N
XLogP4.98
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5,5-dimethyl-4-(1-methylcyclohexa-2,4-dien-1-yl)-3-[4-(6-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)cyclohexyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-(1-methylcyclohexa-2,4-dien-1-yl)-3-[4-(6-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)cyclohexyl]-1,3-oxazolidin-2-one?
The IUPAC name of 5,5-dimethyl-4-(1-methylcyclohexa-2,4-dien-1-yl)-3-[4-(6-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)cyclohexyl]-1,3-oxazolidin-2-one (CID 123179675) is 5,5-dimethyl-4-(1-methylcyclohexa-2,4-dien-1-yl)-3-[4-(6-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)cyclohexyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5,5-dimethyl-4-(1-methylcyclohexa-2,4-dien-1-yl)-3-[4-(6-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)cyclohexyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5,5-dimethyl-4-(1-methylcyclohexa-2,4-dien-1-yl)-3-[4-(6-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)cyclohexyl]-1,3-oxazolidin-2-one is CC1(C2N(C3CCC(c4c[nH]c(=O)c(-c5ncccn5)c4)CC3)C(=O)OC2(C)C)C=CC=CC1.
What is the InChIKey of 5,5-dimethyl-4-(1-methylcyclohexa-2,4-dien-1-yl)-3-[4-(6-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)cyclohexyl]-1,3-oxazolidin-2-one?
The InChIKey is BNECPFPNQMEYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-26(2)24(27(3)12-5-4-6-13-27)31(25(33)34-26)20-10-8-18(9-11-20)19-16-21(23(32)30-17-19)22-28-14-7-15-29-22/h4-7,12,14-18,20,24H,8-11,13H2,1-3H3,(H,30,32).
What are the key properties of 5,5-dimethyl-4-(1-methylcyclohexa-2,4-dien-1-yl)-3-[4-(6-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)cyclohexyl]-1,3-oxazolidin-2-one?
5,5-dimethyl-4-(1-methylcyclohexa-2,4-dien-1-yl)-3-[4-(6-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)cyclohexyl]-1,3-oxazolidin-2-one has a molecular weight of 460.58 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-(1-methylcyclohexa-2,4-dien-1-yl)-3-[4-(6-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)cyclohexyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 123179675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).