2-[2-[(1S,2S)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohexyl]-6-ethylpyrimidin-4-yl]-4-hydroxy-6-oxo-1H-pyrimidine-5-carboxamide

C25H26Cl2N6O4 — CID 117071983

IUPAC2-[2-[(1S,2S)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohexyl]-6-ethylpyrimidin-4-yl]-4-hydroxy-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCCc1cc(-c2nc(O)c(C(N)=O)c(=O)[nH]2)nc([C@H]2CCCC[C@@H]2C(=O)NCc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C25H26Cl2N6O4/c1-2-13-10-18(22-32-24(36)19(20(28)34)25(37)33-22)31-21(30-13)14-5-3-4-6-15(14)23(35)29-11-12-7-8-16(26)17(27)9-12/h7-10,14-15H,2-6,11H2,1H3,(H2,28,34)(H,29,35)(H2,32,33,36,37)/t14-,15-/m0/s1
InChIKeySLGIPMWTTPZXTJ-GJZGRUSLSA-N
MW545.43 g/mol
LogP3.49
Rot. Bonds7

About 2-[2-[(1S,2S)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohexyl]-6-ethylpyrimidin-4-yl]-4-hydroxy-6-oxo-1H-pyrimidine-5-carboxamide

2-[2-[(1S,2S)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohexyl]-6-ethylpyrimidin-4-yl]-4-hydroxy-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 117071983) has the molecular formula C25H26Cl2N6O4 and a molecular weight of 545.43 g/mol. Its IUPAC name is 2-[2-[(1S,2S)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohexyl]-6-ethylpyrimidin-4-yl]-4-hydroxy-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[2-[(1S,2S)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohexyl]-6-ethylpyrimidin-4-yl]-4-hydroxy-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID117071983
Molecular FormulaC25H26Cl2N6O4
Molecular Weight545.43 g/mol
Exact Mass544.14
IUPAC Name2-[2-[(1S,2S)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohexyl]-6-ethylpyrimidin-4-yl]-4-hydroxy-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCCc1cc(-c2nc(O)c(C(N)=O)c(=O)[nH]2)nc([C@H]2CCCC[C@@H]2C(=O)NCc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C25H26Cl2N6O4/c1-2-13-10-18(22-32-24(36)19(20(28)34)25(37)33-22)31-21(30-13)14-5-3-4-6-15(14)23(35)29-11-12-7-8-16(26)17(27)9-12/h7-10,14-15H,2-6,11H2,1H3,(H2,28,34)(H,29,35)(H2,32,33,36,37)/t14-,15-/m0/s1
InChIKeySLGIPMWTTPZXTJ-GJZGRUSLSA-N
XLogP3.49
TPSA163.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.43
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[2-[(1S,2S)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohexyl]-6-ethylpyrimidin-4-yl]-4-hydroxy-6-oxo-1H-pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S,2S)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohexyl]-6-ethylpyrimidin-4-yl]-4-hydroxy-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-[2-[(1S,2S)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohexyl]-6-ethylpyrimidin-4-yl]-4-hydroxy-6-oxo-1H-pyrimidine-5-carboxamide (CID 117071983) is 2-[2-[(1S,2S)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohexyl]-6-ethylpyrimidin-4-yl]-4-hydroxy-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[2-[(1S,2S)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohexyl]-6-ethylpyrimidin-4-yl]-4-hydroxy-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-[2-[(1S,2S)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohexyl]-6-ethylpyrimidin-4-yl]-4-hydroxy-6-oxo-1H-pyrimidine-5-carboxamide is CCc1cc(-c2nc(O)c(C(N)=O)c(=O)[nH]2)nc([C@H]2CCCC[C@@H]2C(=O)NCc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 2-[2-[(1S,2S)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohexyl]-6-ethylpyrimidin-4-yl]-4-hydroxy-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is SLGIPMWTTPZXTJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C25H26Cl2N6O4/c1-2-13-10-18(22-32-24(36)19(20(28)34)25(37)33-22)31-21(30-13)14-5-3-4-6-15(14)23(35)29-11-12-7-8-16(26)17(27)9-12/h7-10,14-15H,2-6,11H2,1H3,(H2,28,34)(H,29,35)(H2,32,33,36,37)/t14-,15-/m0/s1.
What are the key properties of 2-[2-[(1S,2S)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohexyl]-6-ethylpyrimidin-4-yl]-4-hydroxy-6-oxo-1H-pyrimidine-5-carboxamide?
2-[2-[(1S,2S)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohexyl]-6-ethylpyrimidin-4-yl]-4-hydroxy-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 545.43 g/mol, XLogP of 3.49, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S,2S)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohexyl]-6-ethylpyrimidin-4-yl]-4-hydroxy-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 117071983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).