3-[(2-chlorophenyl)methyl]-N-(4-methylpiperazin-1-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide

C17H20ClN5O3 — CID 121027149

IUPAC3-[(2-chlorophenyl)methyl]-N-(4-methylpiperazin-1-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCN1CCN(NC(=O)c2c[nH]c(=O)n(Cc3ccccc3Cl)c2=O)CC1
InChIInChI=1S/C17H20ClN5O3/c1-21-6-8-22(9-7-21)20-15(24)13-10-19-17(26)23(16(13)25)11-12-4-2-3-5-14(12)18/h2-5,10H,6-9,11H2,1H3,(H,19,26)(H,20,24)
InChIKeyNVAKVJPFJXVHSZ-UHFFFAOYSA-N
MW377.83 g/mol
LogP0.13
Rot. Bonds4

About 3-[(2-chlorophenyl)methyl]-N-(4-methylpiperazin-1-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide

3-[(2-chlorophenyl)methyl]-N-(4-methylpiperazin-1-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 121027149) has the molecular formula C17H20ClN5O3 and a molecular weight of 377.83 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-N-(4-methylpiperazin-1-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-N-(4-methylpiperazin-1-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID121027149
Molecular FormulaC17H20ClN5O3
Molecular Weight377.83 g/mol
Exact Mass377.13
IUPAC Name3-[(2-chlorophenyl)methyl]-N-(4-methylpiperazin-1-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCN1CCN(NC(=O)c2c[nH]c(=O)n(Cc3ccccc3Cl)c2=O)CC1
InChIInChI=1S/C17H20ClN5O3/c1-21-6-8-22(9-7-21)20-15(24)13-10-19-17(26)23(16(13)25)11-12-4-2-3-5-14(12)18/h2-5,10H,6-9,11H2,1H3,(H,19,26)(H,20,24)
InChIKeyNVAKVJPFJXVHSZ-UHFFFAOYSA-N
XLogP0.13
TPSA90.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-phenyl-1H-pyrimidine-5-carboxamide
CID 121027030
3-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylpiperazin-1-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027513
3-[(2-chlorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121026988
3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(4-phenylbutan-2-yl)-1H-pyrimidine-5-carboxamide
CID 121027269
3-[(2-chlorophenyl)methyl]-N-(4-methylsulfanylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027254
3-[(2-chlorophenyl)methyl]-N-(9H-fluoren-2-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027177
3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(2-phenoxyethyl)-1H-pyrimidine-5-carboxamide
CID 121027252
3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide
CID 121027084
3-[(2-chlorophenyl)methyl]-N-(3-fluoro-4-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027099
3-[(2-chlorophenyl)methyl]-N-(4-methylpyrimidin-2-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027207
3-[(2-chlorophenyl)methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027203
3-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027104

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-N-(4-methylpiperazin-1-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-N-(4-methylpiperazin-1-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 121027149) is 3-[(2-chlorophenyl)methyl]-N-(4-methylpiperazin-1-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-N-(4-methylpiperazin-1-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-N-(4-methylpiperazin-1-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is CN1CCN(NC(=O)c2c[nH]c(=O)n(Cc3ccccc3Cl)c2=O)CC1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-N-(4-methylpiperazin-1-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is NVAKVJPFJXVHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O3/c1-21-6-8-22(9-7-21)20-15(24)13-10-19-17(26)23(16(13)25)11-12-4-2-3-5-14(12)18/h2-5,10H,6-9,11H2,1H3,(H,19,26)(H,20,24).
What are the key properties of 3-[(2-chlorophenyl)methyl]-N-(4-methylpiperazin-1-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
3-[(2-chlorophenyl)methyl]-N-(4-methylpiperazin-1-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 377.83 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-N-(4-methylpiperazin-1-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121027149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).