3-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]prop-2-enoic acid

C17H19N3O3 — CID 135532975

IUPAC3-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]prop-2-enoic acid
SMILESNc1nc(C=CC(=O)O)c(CCCCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H19N3O3/c18-17-19-14(10-11-15(21)22)13(16(23)20-17)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,10-11H,4-5,8-9H2,(H,21,22)(H3,18,19,20,23)
InChIKeyHSINWBUCMFGRRB-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.02
Rot. Bonds7

About 3-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]prop-2-enoic acid

3-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]prop-2-enoic acid (PubChem CID 135532975) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 3-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]prop-2-enoic acid
PubChem CID135532975
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name3-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]prop-2-enoic acid
SMILESNc1nc(C=CC(=O)O)c(CCCCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H19N3O3/c18-17-19-14(10-11-15(21)22)13(16(23)20-17)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,10-11H,4-5,8-9H2,(H,21,22)(H3,18,19,20,23)
InChIKeyHSINWBUCMFGRRB-UHFFFAOYSA-N
XLogP2.02
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(2-amino-4-benzyl-6-oxo-1H-pyrimidin-5-yl)pentanoic acid
CID 135450708
4-[3-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]benzoic acid
CID 3382960
2-amino-6-oxo-4-(4-phenylbutylamino)-1H-pyrimidine-5-carboxamide
CID 135604867
bis(N-[4-[4-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]butyl]phenyl]-2-bromoacetamide);sulfuric acid
CID 137190020
2-amino-5-benzyl-4-methyl-1H-pyrimidin-6-one
CID 135469356
N-[4-[2-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]ethyl]phenyl]-2-bromoacetamide;sulfuric acid
CID 135509581
2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 135758947
(E)-3-[2,3,5,6-tetrafluoro-4-(3-phenylpropyl)phenyl]prop-2-enoic acid
CID 122214214
(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605
2-amino-5-(3-anilinopropyl)-4-benzyl-1H-pyrimidin-6-one
CID 135469427
(Z)-3-(3-oxo-4H-quinoxalin-2-yl)prop-2-enoic acid
CID 2554781
2-amino-6-oxo-4-(4-phenylbutylamino)-1H-pyrimidine-5-carbonitrile
CID 135604870

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]prop-2-enoic acid (CID 135532975) is 3-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]prop-2-enoic acid is Nc1nc(C=CC(=O)O)c(CCCCc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 3-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]prop-2-enoic acid?
The InChIKey is HSINWBUCMFGRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c18-17-19-14(10-11-15(21)22)13(16(23)20-17)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,10-11H,4-5,8-9H2,(H,21,22)(H3,18,19,20,23).
What are the key properties of 3-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]prop-2-enoic acid?
3-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]prop-2-enoic acid has a molecular weight of 313.36 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-oxo-5-(4-phenylbutyl)-1H-pyrimidin-4-yl]prop-2-enoic acid is sourced from PubChem (CID 135532975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).