N-tert-butyl-3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-2-methylbenzamide

C19H24N4O4 — CID 50963284

IUPACN-tert-butyl-3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-2-methylbenzamide
SMILESCc1c(NC(=O)CCn2ccc(=O)[nH]c2=O)cccc1C(=O)NC(C)(C)C
InChIInChI=1S/C19H24N4O4/c1-12-13(17(26)22-19(2,3)4)6-5-7-14(12)20-15(24)8-10-23-11-9-16(25)21-18(23)27/h5-7,9,11H,8,10H2,1-4H3,(H,20,24)(H,22,26)(H,21,25,27)
InChIKeyJWLJWOSCEJWOAD-UHFFFAOYSA-N
MW372.43 g/mol
LogP1.40
Rot. Bonds5

About N-tert-butyl-3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-2-methylbenzamide

N-tert-butyl-3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-2-methylbenzamide (PubChem CID 50963284) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is N-tert-butyl-3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-2-methylbenzamide.

Molecular Properties

Compound NameN-tert-butyl-3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-2-methylbenzamide
PubChem CID50963284
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC NameN-tert-butyl-3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-2-methylbenzamide
SMILESCc1c(NC(=O)CCn2ccc(=O)[nH]c2=O)cccc1C(=O)NC(C)(C)C
InChIInChI=1S/C19H24N4O4/c1-12-13(17(26)22-19(2,3)4)6-5-7-14(12)20-15(24)8-10-23-11-9-16(25)21-18(23)27/h5-7,9,11H,8,10H2,1-4H3,(H,20,24)(H,22,26)(H,21,25,27)
InChIKeyJWLJWOSCEJWOAD-UHFFFAOYSA-N
XLogP1.40
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate
CID 108788630
3-(2,4-dioxopyrimidin-1-yl)-N-(4-hydroxy-2-methylphenyl)propanamide
CID 108788652
N-(4-chloro-2-methylphenyl)-3-(2,4-dioxopyrimidin-1-yl)propanamide
CID 108801689
N-tert-butyl-3-[[(E)-hex-3-enoyl]amino]-2-methylbenzamide
CID 50950554
N-(2-aminophenyl)-4-(2,4-dioxopyrimidin-1-yl)butanamide
CID 28945204
3-(2,4-dioxopyrimidin-1-yl)-N-(4-hydroxyphenyl)propanamide
CID 108788631
N-tert-butyl-3-(carbamothioylamino)-2-methylbenzamide
CID 169356943
N-tert-butyl-3-(methanesulfonamido)-2-methylbenzamide
CID 41448856
N-[4-(diethylamino)phenyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide
CID 35569669
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7632710
[2-(2-methoxyanilino)-2-oxoethyl] 3-(2,4-dioxopyrimidin-1-yl)propanoate
CID 90480546
2-(4-aminobutanoylamino)-N-tert-butylbenzamide
CID 119280575

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-2-methylbenzamide?
The IUPAC name of N-tert-butyl-3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-2-methylbenzamide (CID 50963284) is N-tert-butyl-3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-2-methylbenzamide.
What is the SMILES notation for N-tert-butyl-3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-2-methylbenzamide?
The canonical SMILES for N-tert-butyl-3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-2-methylbenzamide is Cc1c(NC(=O)CCn2ccc(=O)[nH]c2=O)cccc1C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-2-methylbenzamide?
The InChIKey is JWLJWOSCEJWOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-12-13(17(26)22-19(2,3)4)6-5-7-14(12)20-15(24)8-10-23-11-9-16(25)21-18(23)27/h5-7,9,11H,8,10H2,1-4H3,(H,20,24)(H,22,26)(H,21,25,27).
What are the key properties of N-tert-butyl-3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-2-methylbenzamide?
N-tert-butyl-3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-2-methylbenzamide has a molecular weight of 372.43 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-2-methylbenzamide is sourced from PubChem (CID 50963284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).