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

C29H32N4O5 — CID 42743518

IUPACmethyl 4-[4-(3-methoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C(=O)N2CCN(C(=O)c3cccc(OC)c3)C(C)C2)nc(-c2ccccc2)nc1C(C)C
InChIInChI=1S/C29H32N4O5/c1-18(2)24-23(29(36)38-5)25(31-26(30-24)20-10-7-6-8-11-20)28(35)32-14-15-33(19(3)17-32)27(34)21-12-9-13-22(16-21)37-4/h6-13,16,18-19H,14-15,17H2,1-5H3
InChIKeyUYGBHOLQJQYQPX-UHFFFAOYSA-N
MW516.60 g/mol
LogP4.05
Rot. Bonds6

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

methyl 4-[4-(3-methoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate (PubChem CID 42743518) has the molecular formula C29H32N4O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is methyl 4-[4-(3-methoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(3-methoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate
PubChem CID42743518
Molecular FormulaC29H32N4O5
Molecular Weight516.60 g/mol
Exact Mass516.24
IUPAC Namemethyl 4-[4-(3-methoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C(=O)N2CCN(C(=O)c3cccc(OC)c3)C(C)C2)nc(-c2ccccc2)nc1C(C)C
InChIInChI=1S/C29H32N4O5/c1-18(2)24-23(29(36)38-5)25(31-26(30-24)20-10-7-6-8-11-20)28(35)32-14-15-33(19(3)17-32)27(34)21-12-9-13-22(16-21)37-4/h6-13,16,18-19H,14-15,17H2,1-5H3
InChIKeyUYGBHOLQJQYQPX-UHFFFAOYSA-N
XLogP4.05
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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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-(cyclopentanecarbonyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate
CID 4694672
ethyl 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate
CID 42742573
prop-2-enyl 4-[4-(3-bromobenzoyl)-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 4040554
ethyl 4-(4-acetylpiperazine-1-carbonyl)-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate
CID 3984687
[4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 112811910
methyl 4-[4-[(2-ethoxyphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propan-2-ylpyrimidine-5-carboxylate
CID 42743544
[(2S)-4-(1H-indole-6-carbonyl)-2-methylpiperazin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone
CID 46880495
methyl 4-[4-(cyclohexylcarbamoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propan-2-ylpyrimidine-5-carboxylate
CID 3968772
ethyl 4-[4-(4-chlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propylpyrimidine-5-carboxylate
CID 5037497
[(2S)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 93340769
propan-2-yl 4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 5005210

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3-methoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[4-(3-methoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate (CID 42743518) is methyl 4-[4-(3-methoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[4-(3-methoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[4-(3-methoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate is COC(=O)c1c(C(=O)N2CCN(C(=O)c3cccc(OC)c3)C(C)C2)nc(-c2ccccc2)nc1C(C)C.
What is the InChIKey of methyl 4-[4-(3-methoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate?
The InChIKey is UYGBHOLQJQYQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O5/c1-18(2)24-23(29(36)38-5)25(31-26(30-24)20-10-7-6-8-11-20)28(35)32-14-15-33(19(3)17-32)27(34)21-12-9-13-22(16-21)37-4/h6-13,16,18-19H,14-15,17H2,1-5H3.
What are the key properties of methyl 4-[4-(3-methoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate?
methyl 4-[4-(3-methoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate has a molecular weight of 516.60 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3-methoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 42743518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).