N-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyloxolan-3-yl]cyclohexyl]pyrimidine-4-carboxamide

C23H27N3O3 — CID 71736692

IUPACN-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyloxolan-3-yl]cyclohexyl]pyrimidine-4-carboxamide
SMILESCC1(C)OC(=O)C(C2CCC(NC(=O)c3ccncn3)CC2)[C@H]1c1ccccc1
InChIInChI=1S/C23H27N3O3/c1-23(2)20(16-6-4-3-5-7-16)19(22(28)29-23)15-8-10-17(11-9-15)26-21(27)18-12-13-24-14-25-18/h3-7,12-15,17,19-20H,8-11H2,1-2H3,(H,26,27)/t15?,17?,19?,20-/m1/s1
InChIKeyDZWPTMOVMBTSTC-MNBKXHPWSA-N
MW393.49 g/mol
LogP3.50
Rot. Bonds4

About N-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyloxolan-3-yl]cyclohexyl]pyrimidine-4-carboxamide

N-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyloxolan-3-yl]cyclohexyl]pyrimidine-4-carboxamide (PubChem CID 71736692) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyloxolan-3-yl]cyclohexyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyloxolan-3-yl]cyclohexyl]pyrimidine-4-carboxamide
PubChem CID71736692
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC NameN-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyloxolan-3-yl]cyclohexyl]pyrimidine-4-carboxamide
SMILESCC1(C)OC(=O)C(C2CCC(NC(=O)c3ccncn3)CC2)[C@H]1c1ccccc1
InChIInChI=1S/C23H27N3O3/c1-23(2)20(16-6-4-3-5-7-16)19(22(28)29-23)15-8-10-17(11-9-15)26-21(27)18-12-13-24-14-25-18/h3-7,12-15,17,19-20H,8-11H2,1-2H3,(H,26,27)/t15?,17?,19?,20-/m1/s1
InChIKeyDZWPTMOVMBTSTC-MNBKXHPWSA-N
XLogP3.50
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyloxolan-3-yl]cyclohexyl]pyrimidine-4-carboxamide?
The IUPAC name of N-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyloxolan-3-yl]cyclohexyl]pyrimidine-4-carboxamide (CID 71736692) is N-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyloxolan-3-yl]cyclohexyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyloxolan-3-yl]cyclohexyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyloxolan-3-yl]cyclohexyl]pyrimidine-4-carboxamide is CC1(C)OC(=O)C(C2CCC(NC(=O)c3ccncn3)CC2)[C@H]1c1ccccc1.
What is the InChIKey of N-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyloxolan-3-yl]cyclohexyl]pyrimidine-4-carboxamide?
The InChIKey is DZWPTMOVMBTSTC-MNBKXHPWSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-23(2)20(16-6-4-3-5-7-16)19(22(28)29-23)15-8-10-17(11-9-15)26-21(27)18-12-13-24-14-25-18/h3-7,12-15,17,19-20H,8-11H2,1-2H3,(H,26,27)/t15?,17?,19?,20-/m1/s1.
What are the key properties of N-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyloxolan-3-yl]cyclohexyl]pyrimidine-4-carboxamide?
N-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyloxolan-3-yl]cyclohexyl]pyrimidine-4-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyloxolan-3-yl]cyclohexyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71736692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).