(1S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2,2-dichloro-N-(3-methylbutyl)cyclopropane-1-carboxamide

C20H24Cl2N4O3 — CID 31302792

IUPAC(1S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2,2-dichloro-N-(3-methylbutyl)cyclopropane-1-carboxamide
SMILESCC(C)CCN(C(=O)[C@@H]1CC1(Cl)Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H24Cl2N4O3/c1-12(2)8-9-25(18(28)14-10-20(14,21)22)15-16(23)26(19(29)24-17(15)27)11-13-6-4-3-5-7-13/h3-7,12,14H,8-11,23H2,1-2H3,(H,24,27,29)/t14-/m0/s1
InChIKeyRUDWPJVAQFPKHR-AWEZNQCLSA-N
MW439.34 g/mol
LogP2.74
Rot. Bonds7

About (1S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2,2-dichloro-N-(3-methylbutyl)cyclopropane-1-carboxamide

(1S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2,2-dichloro-N-(3-methylbutyl)cyclopropane-1-carboxamide (PubChem CID 31302792) has the molecular formula C20H24Cl2N4O3 and a molecular weight of 439.34 g/mol. Its IUPAC name is (1S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2,2-dichloro-N-(3-methylbutyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2,2-dichloro-N-(3-methylbutyl)cyclopropane-1-carboxamide
PubChem CID31302792
Molecular FormulaC20H24Cl2N4O3
Molecular Weight439.34 g/mol
Exact Mass438.12
IUPAC Name(1S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2,2-dichloro-N-(3-methylbutyl)cyclopropane-1-carboxamide
SMILESCC(C)CCN(C(=O)[C@@H]1CC1(Cl)Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H24Cl2N4O3/c1-12(2)8-9-25(18(28)14-10-20(14,21)22)15-16(23)26(19(29)24-17(15)27)11-13-6-4-3-5-7-13/h3-7,12,14H,8-11,23H2,1-2H3,(H,24,27,29)/t14-/m0/s1
InChIKeyRUDWPJVAQFPKHR-AWEZNQCLSA-N
XLogP2.74
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-methyl-N-(3-methylbutyl)pentanamide
CID 9101793
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2,2-diphenylacetamide
CID 4816328
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-phenoxyacetamide
CID 4805512
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)cyclobutanecarboxamide
CID 8800403
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-(difluoromethylsulfanyl)-N-(3-methylbutyl)benzamide
CID 24617274
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2,2-dichloro-N-(2-methoxyethyl)cyclopropane-1-carboxamide
CID 78779718
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2,2-dichlorocyclopropane-1-carboxamide
CID 42906790
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534811
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-(2-nitrophenyl)acetamide
CID 42995892
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 25163328
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dimethylpiperidin-1-yl)-N-(2-methylpropyl)acetamide
CID 16554628
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-2-piperidin-1-ylacetamide
CID 8894412

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2,2-dichloro-N-(3-methylbutyl)cyclopropane-1-carboxamide?
The IUPAC name of (1S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2,2-dichloro-N-(3-methylbutyl)cyclopropane-1-carboxamide (CID 31302792) is (1S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2,2-dichloro-N-(3-methylbutyl)cyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2,2-dichloro-N-(3-methylbutyl)cyclopropane-1-carboxamide?
The canonical SMILES for (1S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2,2-dichloro-N-(3-methylbutyl)cyclopropane-1-carboxamide is CC(C)CCN(C(=O)[C@@H]1CC1(Cl)Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of (1S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2,2-dichloro-N-(3-methylbutyl)cyclopropane-1-carboxamide?
The InChIKey is RUDWPJVAQFPKHR-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24Cl2N4O3/c1-12(2)8-9-25(18(28)14-10-20(14,21)22)15-16(23)26(19(29)24-17(15)27)11-13-6-4-3-5-7-13/h3-7,12,14H,8-11,23H2,1-2H3,(H,24,27,29)/t14-/m0/s1.
What are the key properties of (1S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2,2-dichloro-N-(3-methylbutyl)cyclopropane-1-carboxamide?
(1S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2,2-dichloro-N-(3-methylbutyl)cyclopropane-1-carboxamide has a molecular weight of 439.34 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2,2-dichloro-N-(3-methylbutyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 31302792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).