N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-4,5-dimethoxy-N-(2-methylpropyl)benzamide

C21H29ClN4O5 — CID 29388385

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-4,5-dimethoxy-N-(2-methylpropyl)benzamide
SMILESCOc1cc(C(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc(Cl)c1OC
InChIInChI=1S/C21H29ClN4O5/c1-11(2)9-25(16-18(23)26(10-12(3)4)21(29)24-19(16)27)20(28)13-7-14(22)17(31-6)15(8-13)30-5/h7-8,11-12H,9-10,23H2,1-6H3,(H,24,27,29)
InChIKeySOZWYLUXLSHOJX-UHFFFAOYSA-N
MW452.94 g/mol
LogP2.75
Rot. Bonds8

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-4,5-dimethoxy-N-(2-methylpropyl)benzamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-4,5-dimethoxy-N-(2-methylpropyl)benzamide (PubChem CID 29388385) has the molecular formula C21H29ClN4O5 and a molecular weight of 452.94 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-4,5-dimethoxy-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-4,5-dimethoxy-N-(2-methylpropyl)benzamide
PubChem CID29388385
Molecular FormulaC21H29ClN4O5
Molecular Weight452.94 g/mol
Exact Mass452.18
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-4,5-dimethoxy-N-(2-methylpropyl)benzamide
SMILESCOc1cc(C(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc(Cl)c1OC
InChIInChI=1S/C21H29ClN4O5/c1-11(2)9-25(16-18(23)26(10-12(3)4)21(29)24-19(16)27)20(28)13-7-14(22)17(31-6)15(8-13)30-5/h7-8,11-12H,9-10,23H2,1-6H3,(H,24,27,29)
InChIKeySOZWYLUXLSHOJX-UHFFFAOYSA-N
XLogP2.75
TPSA119.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-5-methoxy-N-(2-methoxyethyl)-4-propoxybenzamide
CID 55340851
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-4-chloro-N-(2-methylpropyl)-3-nitrobenzamide
CID 29298871
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3,4-dimethoxy-N-(2-methylpropyl)-5-prop-2-enylbenzamide
CID 55450468
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-4-nitrobenzamide
CID 29298909
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-methoxy-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55383112
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3,5-dimethylbenzamide
CID 8840048
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-methyl-N-(2-methylpropyl)butanamide
CID 31288285
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-4-(propan-2-ylsulfamoyl)benzamide
CID 30137077
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-methoxyphenyl)sulfanyl-N-(2-methylpropyl)acetamide
CID 32995085
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-5-chloro-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55754521
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-methoxy-3-nitrobenzamide
CID 26211500
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-(2-methylpropyl)benzamide
CID 55623424

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-4,5-dimethoxy-N-(2-methylpropyl)benzamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-4,5-dimethoxy-N-(2-methylpropyl)benzamide (CID 29388385) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-4,5-dimethoxy-N-(2-methylpropyl)benzamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-4,5-dimethoxy-N-(2-methylpropyl)benzamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-4,5-dimethoxy-N-(2-methylpropyl)benzamide is COc1cc(C(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc(Cl)c1OC.
What is the InChIKey of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-4,5-dimethoxy-N-(2-methylpropyl)benzamide?
The InChIKey is SOZWYLUXLSHOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O5/c1-11(2)9-25(16-18(23)26(10-12(3)4)21(29)24-19(16)27)20(28)13-7-14(22)17(31-6)15(8-13)30-5/h7-8,11-12H,9-10,23H2,1-6H3,(H,24,27,29).
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-4,5-dimethoxy-N-(2-methylpropyl)benzamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-4,5-dimethoxy-N-(2-methylpropyl)benzamide has a molecular weight of 452.94 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-4,5-dimethoxy-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 29388385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).