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

C22H23ClN4O3 — CID 4825510

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-chloro-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(C(=O)c1cccc(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H23ClN4O3/c1-14(2)12-26(21(29)16-9-6-10-17(23)11-16)18-19(24)27(22(30)25-20(18)28)13-15-7-4-3-5-8-15/h3-11,14H,12-13,24H2,1-2H3,(H,25,28,30)
InChIKeyKGTIFGOZLXNEHP-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.12
Rot. Bonds6

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

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-chloro-N-(2-methylpropyl)benzamide (PubChem CID 4825510) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-chloro-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-chloro-N-(2-methylpropyl)benzamide
PubChem CID4825510
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-chloro-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(C(=O)c1cccc(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H23ClN4O3/c1-14(2)12-26(21(29)16-9-6-10-17(23)11-16)18-19(24)27(22(30)25-20(18)28)13-15-7-4-3-5-8-15/h3-11,14H,12-13,24H2,1-2H3,(H,25,28,30)
InChIKeyKGTIFGOZLXNEHP-UHFFFAOYSA-N
XLogP3.12
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-3-phenoxybenzamide
CID 4825518
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 27875535
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-chlorobenzamide
CID 4791007
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-fluoro-N-(2-methylpropyl)benzamide
CID 4825513
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)cyclobutanecarboxamide
CID 8800403
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 27867425
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-3-phenylbutanamide
CID 24686728
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-methoxybenzamide
CID 8801143
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-methyl-N-(2-methylpropyl)benzamide
CID 8922784
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-nitrobenzamide
CID 43000040
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-2-piperidin-1-ylacetamide
CID 8894412
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-methyl-N-(3-methylbutyl)pentanamide
CID 9101793

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-chloro-N-(2-methylpropyl)benzamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-chloro-N-(2-methylpropyl)benzamide (CID 4825510) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-chloro-N-(2-methylpropyl)benzamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-chloro-N-(2-methylpropyl)benzamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-chloro-N-(2-methylpropyl)benzamide is CC(C)CN(C(=O)c1cccc(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-chloro-N-(2-methylpropyl)benzamide?
The InChIKey is KGTIFGOZLXNEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-14(2)12-26(21(29)16-9-6-10-17(23)11-16)18-19(24)27(22(30)25-20(18)28)13-15-7-4-3-5-8-15/h3-11,14H,12-13,24H2,1-2H3,(H,25,28,30).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-chloro-N-(2-methylpropyl)benzamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-chloro-N-(2-methylpropyl)benzamide has a molecular weight of 426.90 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-chloro-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 4825510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).