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

C27H34N4O4 — CID 4694672

IUPACmethyl 4-[4-(cyclopentanecarbonyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C(=O)N2CCN(C(=O)C3CCCC3)C(C)C2)nc(-c2ccccc2)nc1C(C)C
InChIInChI=1S/C27H34N4O4/c1-17(2)22-21(27(34)35-4)23(29-24(28-22)19-10-6-5-7-11-19)26(33)30-14-15-31(18(3)16-30)25(32)20-12-8-9-13-20/h5-7,10-11,17-18,20H,8-9,12-16H2,1-4H3
InChIKeyCIWMSIRJWSPOAR-UHFFFAOYSA-N
MW478.59 g/mol
LogP3.92
Rot. Bonds5

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

methyl 4-[4-(cyclopentanecarbonyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate (PubChem CID 4694672) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is methyl 4-[4-(cyclopentanecarbonyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(cyclopentanecarbonyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate
PubChem CID4694672
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Namemethyl 4-[4-(cyclopentanecarbonyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C(=O)N2CCN(C(=O)C3CCCC3)C(C)C2)nc(-c2ccccc2)nc1C(C)C
InChIInChI=1S/C27H34N4O4/c1-17(2)22-21(27(34)35-4)23(29-24(28-22)19-10-6-5-7-11-19)26(33)30-14-15-31(18(3)16-30)25(32)20-12-8-9-13-20/h5-7,10-11,17-18,20H,8-9,12-16H2,1-4H3
InChIKeyCIWMSIRJWSPOAR-UHFFFAOYSA-N
XLogP3.92
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

methyl 4-[3-methyl-4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate
CID 3665174
methyl 4-[4-(3-methoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate
CID 42743518
methyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propan-2-ylpyrimidine-5-carboxylate
CID 3968772
ethyl 4-(4-acetylpiperazine-1-carbonyl)-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate
CID 3984687
methyl 4-[4-[(2-ethoxyphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propan-2-ylpyrimidine-5-carboxylate
CID 42743544
propan-2-yl 4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 5005210
ethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate
CID 42742573
methyl 4-benzoyl-1-(cyclopentanecarbonyl)piperazine-2-carboxylate
CID 44783658
ethyl 4-(3-methyl-4-pentanoylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate
CID 3579196
propan-2-yl 4-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 3956482
ethyl 4-[4-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 4284784
prop-2-enyl 4-methyl-6-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-2-phenylpyrimidine-5-carboxylate
CID 3967450

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(cyclopentanecarbonyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[4-(cyclopentanecarbonyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate (CID 4694672) is methyl 4-[4-(cyclopentanecarbonyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[4-(cyclopentanecarbonyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[4-(cyclopentanecarbonyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate is COC(=O)c1c(C(=O)N2CCN(C(=O)C3CCCC3)C(C)C2)nc(-c2ccccc2)nc1C(C)C.
What is the InChIKey of methyl 4-[4-(cyclopentanecarbonyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate?
The InChIKey is CIWMSIRJWSPOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-17(2)22-21(27(34)35-4)23(29-24(28-22)19-10-6-5-7-11-19)26(33)30-14-15-31(18(3)16-30)25(32)20-12-8-9-13-20/h5-7,10-11,17-18,20H,8-9,12-16H2,1-4H3.
What are the key properties of methyl 4-[4-(cyclopentanecarbonyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate?
methyl 4-[4-(cyclopentanecarbonyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate has a molecular weight of 478.59 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(cyclopentanecarbonyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 4694672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).