N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)propanamide

C22H31ClN4O3S — CID 26185451

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)propanamide
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=O)CCSc2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H31ClN4O3S/c1-4-5-12-27-20(24)19(21(29)25-22(27)30)26(13-10-15(2)3)18(28)11-14-31-17-8-6-16(23)7-9-17/h6-9,15H,4-5,10-14,24H2,1-3H3,(H,25,29,30)
InChIKeyWVDTTXQLJCKZFQ-UHFFFAOYSA-N
MW467.04 g/mol
LogP4.13
Rot. Bonds11

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)propanamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)propanamide (PubChem CID 26185451) has the molecular formula C22H31ClN4O3S and a molecular weight of 467.04 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)propanamide
PubChem CID26185451
Molecular FormulaC22H31ClN4O3S
Molecular Weight467.04 g/mol
Exact Mass466.18
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)propanamide
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=O)CCSc2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H31ClN4O3S/c1-4-5-12-27-20(24)19(21(29)25-22(27)30)26(13-10-15(2)3)18(28)11-14-31-17-8-6-16(23)7-9-17/h6-9,15H,4-5,10-14,24H2,1-3H3,(H,25,29,30)
InChIKeyWVDTTXQLJCKZFQ-UHFFFAOYSA-N
XLogP4.13
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.04
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2,4-dichloro-N-(3-methylbutyl)benzamide
CID 26185365
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3,5-dimethylphenoxy)-N-(3-methylbutyl)propanamide
CID 35553555
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 26185400
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-3-(1-methylpyrazol-4-yl)propanamide
CID 55882526
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-(4-chlorophenyl)sulfanylpropanamide
CID 24555130
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(3,4-difluorophenyl)sulfanylacetamide
CID 27653302
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4,6-dichloro-N-(3-methylbutyl)pyridine-2-carboxamide
CID 75448043
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2,3-dichlorophenyl)-N-(2-methylpropyl)propanamide
CID 38909026
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butylpentanamide
CID 31491993
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-chloro-N-(2-methylpropyl)butanamide
CID 2393558
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-5-methyl-N-(3-methylbutyl)thiophene-2-carboxamide
CID 26185355
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3-methylbutyl)propanamide
CID 55427160

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)propanamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)propanamide (CID 26185451) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)propanamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)propanamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)propanamide is CCCCn1c(N)c(N(CCC(C)C)C(=O)CCSc2ccc(Cl)cc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)propanamide?
The InChIKey is WVDTTXQLJCKZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O3S/c1-4-5-12-27-20(24)19(21(29)25-22(27)30)26(13-10-15(2)3)18(28)11-14-31-17-8-6-16(23)7-9-17/h6-9,15H,4-5,10-14,24H2,1-3H3,(H,25,29,30).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)propanamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)propanamide has a molecular weight of 467.04 g/mol, XLogP of 4.13, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 26185451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).