[4-[(2,4-dioxo-1H-pyrimidin-5-yl)carbamoyl]phenyl] propanoate

C14H13N3O5 — CID 976749

IUPAC[4-[(2,4-dioxo-1H-pyrimidin-5-yl)carbamoyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C14H13N3O5/c1-2-11(18)22-9-5-3-8(4-6-9)12(19)16-10-7-15-14(21)17-13(10)20/h3-7H,2H2,1H3,(H,16,19)(H2,15,17,20,21)
InChIKeyHJBPSWGVVZFORD-UHFFFAOYSA-N
MW303.27 g/mol
LogP0.63
Rot. Bonds4

About [4-[(2,4-dioxo-1H-pyrimidin-5-yl)carbamoyl]phenyl] propanoate

[4-[(2,4-dioxo-1H-pyrimidin-5-yl)carbamoyl]phenyl] propanoate (PubChem CID 976749) has the molecular formula C14H13N3O5 and a molecular weight of 303.27 g/mol. Its IUPAC name is [4-[(2,4-dioxo-1H-pyrimidin-5-yl)carbamoyl]phenyl] propanoate.

Molecular Properties

Compound Name[4-[(2,4-dioxo-1H-pyrimidin-5-yl)carbamoyl]phenyl] propanoate
PubChem CID976749
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Name[4-[(2,4-dioxo-1H-pyrimidin-5-yl)carbamoyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C14H13N3O5/c1-2-11(18)22-9-5-3-8(4-6-9)12(19)16-10-7-15-14(21)17-13(10)20/h3-7H,2H2,1H3,(H,16,19)(H2,15,17,20,21)
InChIKeyHJBPSWGVVZFORD-UHFFFAOYSA-N
XLogP0.63
TPSA121.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 2478981
[4-[3-[(6-Amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylcarbamoyl]phenyl]phenyl] acetate
CID 2551566
N-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methoxybenzamide
CID 2975559
N-(2,4-Dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-2-ethoxy-benzamide
CID 3161227
methyl 2-[[(Z)-6-[(4-hexoxybenzoyl)amino]hex-5-enoyl]amino]acetate
CID 11418276
[2-(4-Isopropoxy-benzoylamino)-acetylamino]-acetic acid ethyl ester
CID 578526
N-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3-methoxybenzamide
CID 808737
beta-Alanine, N-(2-((4-ethoxybenzoyl)amino)-1-oxo-3-phenyl-2-propenyl)-
CID 6449059
2-[(4-Phenoxyphenyl)formamido]acetic acid
CID 2404831
ethyl N-{[4-(pentyloxy)phenyl]carbonyl}glycylglycinate
CID 657567
Ethyl 2-[[2-[(4-methoxybenzoyl)amino]acetyl]amino]acetate
CID 658555
N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-4-methoxybenzamide
CID 2148433

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dioxo-1H-pyrimidin-5-yl)carbamoyl]phenyl] propanoate?
The IUPAC name of [4-[(2,4-dioxo-1H-pyrimidin-5-yl)carbamoyl]phenyl] propanoate (CID 976749) is [4-[(2,4-dioxo-1H-pyrimidin-5-yl)carbamoyl]phenyl] propanoate.
What is the SMILES notation for [4-[(2,4-dioxo-1H-pyrimidin-5-yl)carbamoyl]phenyl] propanoate?
The canonical SMILES for [4-[(2,4-dioxo-1H-pyrimidin-5-yl)carbamoyl]phenyl] propanoate is CCC(=O)Oc1ccc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1.
What is the InChIKey of [4-[(2,4-dioxo-1H-pyrimidin-5-yl)carbamoyl]phenyl] propanoate?
The InChIKey is HJBPSWGVVZFORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5/c1-2-11(18)22-9-5-3-8(4-6-9)12(19)16-10-7-15-14(21)17-13(10)20/h3-7H,2H2,1H3,(H,16,19)(H2,15,17,20,21).
What are the key properties of [4-[(2,4-dioxo-1H-pyrimidin-5-yl)carbamoyl]phenyl] propanoate?
[4-[(2,4-dioxo-1H-pyrimidin-5-yl)carbamoyl]phenyl] propanoate has a molecular weight of 303.27 g/mol, XLogP of 0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-dioxo-1H-pyrimidin-5-yl)carbamoyl]phenyl] propanoate is sourced from PubChem (CID 976749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).