6-[[4-[(3,4-dihydroxy-5-methoxyphenyl)methylamino]butylamino]methyl]-1H-pyrimidine-2,4-dione

C17H24N4O5 — CID 25210543

IUPAC6-[[4-[(3,4-dihydroxy-5-methoxyphenyl)methylamino]butylamino]methyl]-1H-pyrimidine-2,4-dione
SMILESCOc1cc(CNCCCCNCc2cc(=O)[nH]c(=O)[nH]2)cc(O)c1O
InChIInChI=1S/C17H24N4O5/c1-26-14-7-11(6-13(22)16(14)24)9-18-4-2-3-5-19-10-12-8-15(23)21-17(25)20-12/h6-8,18-19,22,24H,2-5,9-10H2,1H3,(H2,20,21,23,25)
InChIKeyZVEPINYPPSZTPC-UHFFFAOYSA-N
MW364.40 g/mol
LogP0.14
Rot. Bonds10

About 6-[[4-[(3,4-dihydroxy-5-methoxyphenyl)methylamino]butylamino]methyl]-1H-pyrimidine-2,4-dione

6-[[4-[(3,4-dihydroxy-5-methoxyphenyl)methylamino]butylamino]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 25210543) has the molecular formula C17H24N4O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is 6-[[4-[(3,4-dihydroxy-5-methoxyphenyl)methylamino]butylamino]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[4-[(3,4-dihydroxy-5-methoxyphenyl)methylamino]butylamino]methyl]-1H-pyrimidine-2,4-dione
PubChem CID25210543
Molecular FormulaC17H24N4O5
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Name6-[[4-[(3,4-dihydroxy-5-methoxyphenyl)methylamino]butylamino]methyl]-1H-pyrimidine-2,4-dione
SMILESCOc1cc(CNCCCCNCc2cc(=O)[nH]c(=O)[nH]2)cc(O)c1O
InChIInChI=1S/C17H24N4O5/c1-26-14-7-11(6-13(22)16(14)24)9-18-4-2-3-5-19-10-12-8-15(23)21-17(25)20-12/h6-8,18-19,22,24H,2-5,9-10H2,1H3,(H2,20,21,23,25)
InChIKeyZVEPINYPPSZTPC-UHFFFAOYSA-N
XLogP0.14
TPSA139.47 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.40
LogP ≤ 50.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 6-[[4-[(3,4-dihydroxy-5-methoxyphenyl)methylamino]butylamino]methyl]-1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

(5E)-3-(2-fluorobenzyl)-5-(4-hydroxy-3,5-dimethoxybenzylidene)imidazolidine-2,4-dione
CID 5981014
ethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2984755
(E)-3-(3,5-dimethoxyphenyl)-N-[(4-hydroxy-3-methoxyphenyl)methyl]prop-2-enamide
CID 155520786
(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 155535263
(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 155542235
Methyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2954683
2-[(3,4,5-trimethoxybenzyl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136240502
1-propan-2-yl-N-[(3,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-4-carboxamide
CID 172435781
4-(trifluoromethyl)-2-[(3,4,5-trimethoxyphenyl)methylamino]-1H-pyrimidin-6-one
CID 172437224
6-[[cyclopropyl-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]amino]methyl]-1~{H}-pyrimidine-2,4-dione
CID 47057537
(5Z)-6-hydroxy-5-(4-hydroxy-3,5-dimethoxybenzylidene)-3-(4-methoxybenzyl)pyrimidine-2,4(3H,5H)-dione
CID 5508868
1-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-YL)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 46381343

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(3,4-dihydroxy-5-methoxyphenyl)methylamino]butylamino]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[4-[(3,4-dihydroxy-5-methoxyphenyl)methylamino]butylamino]methyl]-1H-pyrimidine-2,4-dione (CID 25210543) is 6-[[4-[(3,4-dihydroxy-5-methoxyphenyl)methylamino]butylamino]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[4-[(3,4-dihydroxy-5-methoxyphenyl)methylamino]butylamino]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[4-[(3,4-dihydroxy-5-methoxyphenyl)methylamino]butylamino]methyl]-1H-pyrimidine-2,4-dione is COc1cc(CNCCCCNCc2cc(=O)[nH]c(=O)[nH]2)cc(O)c1O.
What is the InChIKey of 6-[[4-[(3,4-dihydroxy-5-methoxyphenyl)methylamino]butylamino]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is ZVEPINYPPSZTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5/c1-26-14-7-11(6-13(22)16(14)24)9-18-4-2-3-5-19-10-12-8-15(23)21-17(25)20-12/h6-8,18-19,22,24H,2-5,9-10H2,1H3,(H2,20,21,23,25).
What are the key properties of 6-[[4-[(3,4-dihydroxy-5-methoxyphenyl)methylamino]butylamino]methyl]-1H-pyrimidine-2,4-dione?
6-[[4-[(3,4-dihydroxy-5-methoxyphenyl)methylamino]butylamino]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 364.40 g/mol, XLogP of 0.14, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(3,4-dihydroxy-5-methoxyphenyl)methylamino]butylamino]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 25210543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).