N-(4-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide

C25H27BrClN5O — CID 1029964

IUPACN-(4-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
SMILESCCc1nc(C)nc(N2CCN(C(=O)Nc3ccc(Br)cc3)CC2)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C25H27BrClN5O/c1-3-23-22(16-18-4-8-20(27)9-5-18)24(29-17(2)28-23)31-12-14-32(15-13-31)25(33)30-21-10-6-19(26)7-11-21/h4-11H,3,12-16H2,1-2H3,(H,30,33)
InChIKeyVLPJDVYLLQOARH-UHFFFAOYSA-N
MW528.88 g/mol
LogP5.71
Rot. Bonds5

About N-(4-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide

N-(4-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 1029964) has the molecular formula C25H27BrClN5O and a molecular weight of 528.88 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID1029964
Molecular FormulaC25H27BrClN5O
Molecular Weight528.88 g/mol
Exact Mass527.11
IUPAC NameN-(4-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
SMILESCCc1nc(C)nc(N2CCN(C(=O)Nc3ccc(Br)cc3)CC2)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C25H27BrClN5O/c1-3-23-22(16-18-4-8-20(27)9-5-18)24(29-17(2)28-23)31-12-14-32(15-13-31)25(33)30-21-10-6-19(26)7-11-21/h4-11H,3,12-16H2,1-2H3,(H,30,33)
InChIKeyVLPJDVYLLQOARH-UHFFFAOYSA-N
XLogP5.71
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.88
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 42665265
N-(4-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 3505739
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide
CID 42775208
4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-bromophenyl)-1,4-diazepane-1-carboxamide
CID 1027669
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(4-bromophenyl)methanone
CID 1027502
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(2,4-dichlorophenyl)-1,4-diazepane-1-carboxamide
CID 1027747
N-(4-ethoxyphenyl)-4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide
CID 4141793
N-benzyl-4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 5151861
N-(2-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 1027582
N-benzyl-4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide
CID 4199979
2,2-dichloro-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 1029555
4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-(3,5-dimethoxyphenyl)-1,4-diazepane-1-carboxamide
CID 3660741

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(4-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide (CID 1029964) is N-(4-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide is CCc1nc(C)nc(N2CCN(C(=O)Nc3ccc(Br)cc3)CC2)c1Cc1ccc(Cl)cc1.
What is the InChIKey of N-(4-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is VLPJDVYLLQOARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrClN5O/c1-3-23-22(16-18-4-8-20(27)9-5-18)24(29-17(2)28-23)31-12-14-32(15-13-31)25(33)30-21-10-6-19(26)7-11-21/h4-11H,3,12-16H2,1-2H3,(H,30,33).
What are the key properties of N-(4-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide?
N-(4-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 528.88 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 1029964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).