methyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propan-2-ylpyrimidine-5-carboxylate

C23H35N5O4 — CID 3968772

IUPACmethyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propan-2-ylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C(=O)N2CCN(C(=O)NC3CCCCC3)C(C)C2)nc(C)nc1C(C)C
InChIInChI=1S/C23H35N5O4/c1-14(2)19-18(22(30)32-5)20(25-16(4)24-19)21(29)27-11-12-28(15(3)13-27)23(31)26-17-9-7-6-8-10-17/h14-15,17H,6-13H2,1-5H3,(H,26,31)
InChIKeyBPVDYXRATOPUKD-UHFFFAOYSA-N
MW445.56 g/mol
LogP2.88
Rot. Bonds4

About methyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propan-2-ylpyrimidine-5-carboxylate

methyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propan-2-ylpyrimidine-5-carboxylate (PubChem CID 3968772) has the molecular formula C23H35N5O4 and a molecular weight of 445.56 g/mol. Its IUPAC name is methyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propan-2-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propan-2-ylpyrimidine-5-carboxylate
PubChem CID3968772
Molecular FormulaC23H35N5O4
Molecular Weight445.56 g/mol
Exact Mass445.27
IUPAC Namemethyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propan-2-ylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C(=O)N2CCN(C(=O)NC3CCCCC3)C(C)C2)nc(C)nc1C(C)C
InChIInChI=1S/C23H35N5O4/c1-14(2)19-18(22(30)32-5)20(25-16(4)24-19)21(29)27-11-12-28(15(3)13-27)23(31)26-17-9-7-6-8-10-17/h14-15,17H,6-13H2,1-5H3,(H,26,31)
InChIKeyBPVDYXRATOPUKD-UHFFFAOYSA-N
XLogP2.88
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propan-2-ylpyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 42743415
methyl 4-[3-methyl-4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate
CID 3665174
ethyl 4-[4-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 4284784
propan-2-yl 4-[4-[(3-fluorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 3367924
4-[2-(cyclobutanecarbonylamino)-3-methylpentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide
CID 42724981
N-cyclohexyl-2-methyl-4-[3-methyl-2-(3-methylbutanoylamino)pentanoyl]piperazine-1-carboxamide
CID 4587553
N-cyclohexyl-4-[2-[(4-methoxyphenyl)sulfonylamino]-3-methylpentanoyl]-2-methylpiperazine-1-carboxamide
CID 42724995
N-cyclohexyl-2-methylpiperidine-1-carboxamide;ethane
CID 142002534
ethyl 4-(4-dodecanoyl-3-methylpiperazine-1-carbonyl)-2,6-dimethylpyrimidine-5-carboxylate
CID 4221331
ethyl 4-[4-(furan-2-carbonyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 42743353
ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 5039588
ethyl 4-[4-[(3-chloro-4-methylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 3451049

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propan-2-ylpyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propan-2-ylpyrimidine-5-carboxylate (CID 3968772) is methyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propan-2-ylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propan-2-ylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propan-2-ylpyrimidine-5-carboxylate is COC(=O)c1c(C(=O)N2CCN(C(=O)NC3CCCCC3)C(C)C2)nc(C)nc1C(C)C.
What is the InChIKey of methyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propan-2-ylpyrimidine-5-carboxylate?
The InChIKey is BPVDYXRATOPUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O4/c1-14(2)19-18(22(30)32-5)20(25-16(4)24-19)21(29)27-11-12-28(15(3)13-27)23(31)26-17-9-7-6-8-10-17/h14-15,17H,6-13H2,1-5H3,(H,26,31).
What are the key properties of methyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propan-2-ylpyrimidine-5-carboxylate?
methyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propan-2-ylpyrimidine-5-carboxylate has a molecular weight of 445.56 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propan-2-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 3968772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).