4-[3-[1-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylic acid

C18H22N6O5 — CID 118574816

IUPAC4-[3-[1-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylic acid
SMILESCC(NC(=O)c1[nH]c(=O)[nH]c(=O)c1N)c1cccc(N2CCN(C(=O)O)CC2)c1
InChIInChI=1S/C18H22N6O5/c1-10(20-16(26)14-13(19)15(25)22-17(27)21-14)11-3-2-4-12(9-11)23-5-7-24(8-6-23)18(28)29/h2-4,9-10H,5-8,19H2,1H3,(H,20,26)(H,28,29)(H2,21,22,25,27)
InChIKeyPTKLFUAPNKEEIU-UHFFFAOYSA-N
MW402.41 g/mol
LogP-0.06
Rot. Bonds4

About 4-[3-[1-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylic acid

4-[3-[1-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylic acid (PubChem CID 118574816) has the molecular formula C18H22N6O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is 4-[3-[1-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[1-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylic acid
PubChem CID118574816
Molecular FormulaC18H22N6O5
Molecular Weight402.41 g/mol
Exact Mass402.17
IUPAC Name4-[3-[1-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylic acid
SMILESCC(NC(=O)c1[nH]c(=O)[nH]c(=O)c1N)c1cccc(N2CCN(C(=O)O)CC2)c1
InChIInChI=1S/C18H22N6O5/c1-10(20-16(26)14-13(19)15(25)22-17(27)21-14)11-3-2-4-12(9-11)23-5-7-24(8-6-23)18(28)29/h2-4,9-10H,5-8,19H2,1H3,(H,20,26)(H,28,29)(H2,21,22,25,27)
InChIKeyPTKLFUAPNKEEIU-UHFFFAOYSA-N
XLogP-0.06
TPSA164.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 5-0.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 4-[3-[1-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

N-[1-(3-pyrrolidin-1-ylphenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 71856468
5-amino-N-[(1R)-1-[3-[2-[2-(2-methoxyethoxy)ethyl]-1H-pyrazol-2-ium-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 123983896
2-amino-N-[1-(3-pyrrolidin-1-ylphenyl)ethyl]benzamide;dihydrochloride
CID 119947462
1-(3-morpholin-4-ylphenyl)ethylcarbamic acid
CID 22605465
1-N-methyl-3-N-[1-(3-pyrrolidin-1-ylphenyl)ethyl]benzene-1,3-dicarboxamide
CID 166234095
N-[(1R)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]propanamide
CID 175743962
5-amino-N-[(1R)-1-[3-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 118580375
N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-1H-pyrazole-5-carboxamide
CID 97053477
5-amino-N-[(1R)-1-[3-(1-benzylpyrazol-4-yl)-4-methoxyphenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 118580372
5-hydroxy-2,4-dioxo-N-[1-(3-phenylmethoxyphenyl)ethyl]-1H-pyrimidine-6-carboxamide
CID 118574871
4-(3-aminophenyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 43461737
4-(3-chlorophenyl)-N-(1-phenylethyl)piperazine-1-carbothioamide
CID 19654606

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-[1-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylic acid (CID 118574816) is 4-[3-[1-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[1-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-[1-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylic acid is CC(NC(=O)c1[nH]c(=O)[nH]c(=O)c1N)c1cccc(N2CCN(C(=O)O)CC2)c1.
What is the InChIKey of 4-[3-[1-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylic acid?
The InChIKey is PTKLFUAPNKEEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O5/c1-10(20-16(26)14-13(19)15(25)22-17(27)21-14)11-3-2-4-12(9-11)23-5-7-24(8-6-23)18(28)29/h2-4,9-10H,5-8,19H2,1H3,(H,20,26)(H,28,29)(H2,21,22,25,27).
What are the key properties of 4-[3-[1-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylic acid?
4-[3-[1-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylic acid has a molecular weight of 402.41 g/mol, XLogP of -0.06, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]ethyl]phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 118574816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).