N-(4-ethoxyphenyl)-4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide

C27H33N5O3 — CID 4141793

IUPACN-(4-ethoxyphenyl)-4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCN(c3nc(C)nc(C)c3Cc3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C27H33N5O3/c1-5-35-24-12-8-22(9-13-24)30-27(33)32-16-14-31(15-17-32)26-25(19(2)28-20(3)29-26)18-21-6-10-23(34-4)11-7-21/h6-13H,5,14-18H2,1-4H3,(H,30,33)
InChIKeyXTKKMJHJTXSLLU-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.45
Rot. Bonds7

About N-(4-ethoxyphenyl)-4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide

N-(4-ethoxyphenyl)-4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 4141793) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID4141793
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC NameN-(4-ethoxyphenyl)-4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCN(c3nc(C)nc(C)c3Cc3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C27H33N5O3/c1-5-35-24-12-8-22(9-13-24)30-27(33)32-16-14-31(15-17-32)26-25(19(2)28-20(3)29-26)18-21-6-10-23(34-4)11-7-21/h6-13H,5,14-18H2,1-4H3,(H,30,33)
InChIKeyXTKKMJHJTXSLLU-UHFFFAOYSA-N
XLogP4.45
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 4199042
N-(4-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 3505739
4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-(3,5-dimethoxyphenyl)-1,4-diazepane-1-carboxamide
CID 3660741
4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-(3-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 4191800
2-methoxy-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 91633061
1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one
CID 42774971
2-(4-chlorophenoxy)-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 3690499
3-chloro-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 42777474
4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-bromophenyl)-1,4-diazepane-1-carboxamide
CID 1027669
[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 4232626
[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 4200906
N-(4-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 1029964

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide (CID 4141793) is N-(4-ethoxyphenyl)-4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide is CCOc1ccc(NC(=O)N2CCN(c3nc(C)nc(C)c3Cc3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is XTKKMJHJTXSLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-5-35-24-12-8-22(9-13-24)30-27(33)32-16-14-31(15-17-32)26-25(19(2)28-20(3)29-26)18-21-6-10-23(34-4)11-7-21/h6-13H,5,14-18H2,1-4H3,(H,30,33).
What are the key properties of N-(4-ethoxyphenyl)-4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide?
N-(4-ethoxyphenyl)-4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 4141793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).