N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(3-chloro-2-methylanilino)acetamide

C21H30ClN5O3 — CID 4793250

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(3-chloro-2-methylanilino)acetamide
SMILESCCCCN(C(=O)CNc1cccc(Cl)c1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H30ClN5O3/c1-5-6-10-26(17(28)11-24-16-9-7-8-15(22)14(16)4)18-19(23)27(12-13(2)3)21(30)25-20(18)29/h7-9,13,24H,5-6,10-12,23H2,1-4H3,(H,25,29,30)
InChIKeyCGRJKMBBWOXGJZ-UHFFFAOYSA-N
MW435.96 g/mol
LogP2.98
Rot. Bonds9

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(3-chloro-2-methylanilino)acetamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(3-chloro-2-methylanilino)acetamide (PubChem CID 4793250) has the molecular formula C21H30ClN5O3 and a molecular weight of 435.96 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(3-chloro-2-methylanilino)acetamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(3-chloro-2-methylanilino)acetamide
PubChem CID4793250
Molecular FormulaC21H30ClN5O3
Molecular Weight435.96 g/mol
Exact Mass435.20
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(3-chloro-2-methylanilino)acetamide
SMILESCCCCN(C(=O)CNc1cccc(Cl)c1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H30ClN5O3/c1-5-6-10-26(17(28)11-24-16-9-7-8-15(22)14(16)4)18-19(23)27(12-13(2)3)21(30)25-20(18)29/h7-9,13,24H,5-6,10-12,23H2,1-4H3,(H,25,29,30)
InChIKeyCGRJKMBBWOXGJZ-UHFFFAOYSA-N
XLogP2.98
TPSA113.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(2,4-dimethylanilino)acetamide
CID 9081186
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3-chloro-2-methylanilino)-N-(3-methoxypropyl)acetamide
CID 26417512
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-(2-chlorophenyl)propanamide
CID 31492440
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(2-methylanilino)acetamide
CID 26416357
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-phenylacetamide
CID 4825571
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(2,6-dimethylphenoxy)acetamide
CID 26211241
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[[(1S)-1,2-diphenylethyl]amino]acetamide
CID 41113416
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[[(1R)-1,2-diphenylethyl]amino]acetamide
CID 41113419
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(4-methylphenoxy)acetamide
CID 26211215
2-[[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]-2-oxoethyl]-methylamino]-N-phenylacetamide
CID 55639219
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 16551179
(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-(3-methylphenyl)prop-2-enamide
CID 31492505

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(3-chloro-2-methylanilino)acetamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(3-chloro-2-methylanilino)acetamide (CID 4793250) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(3-chloro-2-methylanilino)acetamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(3-chloro-2-methylanilino)acetamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(3-chloro-2-methylanilino)acetamide is CCCCN(C(=O)CNc1cccc(Cl)c1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(3-chloro-2-methylanilino)acetamide?
The InChIKey is CGRJKMBBWOXGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5O3/c1-5-6-10-26(17(28)11-24-16-9-7-8-15(22)14(16)4)18-19(23)27(12-13(2)3)21(30)25-20(18)29/h7-9,13,24H,5-6,10-12,23H2,1-4H3,(H,25,29,30).
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(3-chloro-2-methylanilino)acetamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(3-chloro-2-methylanilino)acetamide has a molecular weight of 435.96 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(3-chloro-2-methylanilino)acetamide is sourced from PubChem (CID 4793250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).