5-butoxy-2-[(2,3-dichlorophenyl)methyl]-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide

C21H27Cl2N3O4 — CID 136509316

IUPAC5-butoxy-2-[(2,3-dichlorophenyl)methyl]-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide
SMILESCCCCOc1c(C(=O)N(CCO)C(C)C)nc(Cc2cccc(Cl)c2Cl)[nH]c1=O
InChIInChI=1S/C21H27Cl2N3O4/c1-4-5-11-30-19-18(21(29)26(9-10-27)13(2)3)24-16(25-20(19)28)12-14-7-6-8-15(22)17(14)23/h6-8,13,27H,4-5,9-12H2,1-3H3,(H,24,25,28)
InChIKeyXWZAYNXXUMEVBT-UHFFFAOYSA-N
MW456.37 g/mol
LogP3.69
Rot. Bonds10

About 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide

5-butoxy-2-[(2,3-dichlorophenyl)methyl]-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide (PubChem CID 136509316) has the molecular formula C21H27Cl2N3O4 and a molecular weight of 456.37 g/mol. Its IUPAC name is 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-butoxy-2-[(2,3-dichlorophenyl)methyl]-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide
PubChem CID136509316
Molecular FormulaC21H27Cl2N3O4
Molecular Weight456.37 g/mol
Exact Mass455.14
IUPAC Name5-butoxy-2-[(2,3-dichlorophenyl)methyl]-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide
SMILESCCCCOc1c(C(=O)N(CCO)C(C)C)nc(Cc2cccc(Cl)c2Cl)[nH]c1=O
InChIInChI=1S/C21H27Cl2N3O4/c1-4-5-11-30-19-18(21(29)26(9-10-27)13(2)3)24-16(25-20(19)28)12-14-7-6-8-15(22)17(14)23/h6-8,13,27H,4-5,9-12H2,1-3H3,(H,24,25,28)
InChIKeyXWZAYNXXUMEVBT-UHFFFAOYSA-N
XLogP3.69
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxo-pyrimidine-4-carboxamide
CID 54677520
N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-9-methyl-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717365
N-[(3,4-dichlorophenyl)methyl]-9-ethyl-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717371
N-[3-(3,4-dichlorophenyl)propyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717381
N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717537
N-[(2,3-dichlorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717543
5-butoxy-2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-(2-hydroxyethyl)-6-oxo-N-(1,1,1-trifluoropropan-2-yl)-1H-pyrimidine-4-carboxamide
CID 136509292
6-(2,3-dichlorobenzyl)-9-hydroxy-2-isopropyl-3,4-dihydro-2H-pyrazino[1,2-c]pyrimidine-1,8-dione
CID 86725867
9-Butoxy-6-[(2,3-dichlorophenyl)methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 90274891
N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-2-(1-hydroxybutyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 135601950
5-Benzyloxy-2-(2,6-dichlorobenzyl)-6-oxo-3,6-dihydro-pyrimidine-4-carboxylic acid (2-hydroxyethyl)-isopropylamide
CID 136348537
2-[(2,3-dichlorophenyl)methyl]-N-(2-hydroxyethyl)-6-oxo-5-phenylmethoxy-N-propan-2-yl-1H-pyrimidine-4-carboxamide
CID 136509270

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide?
The IUPAC name of 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide (CID 136509316) is 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide is CCCCOc1c(C(=O)N(CCO)C(C)C)nc(Cc2cccc(Cl)c2Cl)[nH]c1=O.
What is the InChIKey of 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide?
The InChIKey is XWZAYNXXUMEVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N3O4/c1-4-5-11-30-19-18(21(29)26(9-10-27)13(2)3)24-16(25-20(19)28)12-14-7-6-8-15(22)17(14)23/h6-8,13,27H,4-5,9-12H2,1-3H3,(H,24,25,28).
What are the key properties of 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide?
5-butoxy-2-[(2,3-dichlorophenyl)methyl]-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide has a molecular weight of 456.37 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-[(2,3-dichlorophenyl)methyl]-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136509316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).