N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide

C25H29N5O4 — CID 42843995

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cnc(N3CCN(c4ccccc4)CC3)[nH]c2=O)cc1OC
InChIInChI=1S/C25H29N5O4/c1-33-21-9-8-18(16-22(21)34-2)10-11-26-23(31)20-17-27-25(28-24(20)32)30-14-12-29(13-15-30)19-6-4-3-5-7-19/h3-9,16-17H,10-15H2,1-2H3,(H,26,31)(H,27,28,32)
InChIKeyXIYICKWXAAUGMK-UHFFFAOYSA-N
MW463.54 g/mol
LogP2.09
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide (PubChem CID 42843995) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide
PubChem CID42843995
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cnc(N3CCN(c4ccccc4)CC3)[nH]c2=O)cc1OC
InChIInChI=1S/C25H29N5O4/c1-33-21-9-8-18(16-22(21)34-2)10-11-26-23(31)20-17-27-25(28-24(20)32)30-14-12-29(13-15-30)19-6-4-3-5-7-19/h3-9,16-17H,10-15H2,1-2H3,(H,26,31)(H,27,28,32)
InChIKeyXIYICKWXAAUGMK-UHFFFAOYSA-N
XLogP2.09
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 66505293
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid
CID 785993
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 66505704
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 20970127
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenylpiperazine-1-carbothioamide
CID 4994947
2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-N-ethyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 42844021
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylbenzamide
CID 110295138
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethylpyrimidine-5-carboxamide
CID 92648353
2-anilino-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 27232143
6-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2-phenylethyl)pyridine-3-carboxamide
CID 1447920
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide
CID 142592652
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1-phenylpyrazole-3-carboxamide
CID 110372761

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide (CID 42843995) is N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide is COc1ccc(CCNC(=O)c2cnc(N3CCN(c4ccccc4)CC3)[nH]c2=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide?
The InChIKey is XIYICKWXAAUGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-33-21-9-8-18(16-22(21)34-2)10-11-26-23(31)20-17-27-25(28-24(20)32)30-14-12-29(13-15-30)19-6-4-3-5-7-19/h3-9,16-17H,10-15H2,1-2H3,(H,26,31)(H,27,28,32).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide has a molecular weight of 463.54 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 42843995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).