N-(4-tert-butylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide

C20H24N4O3 — CID 57400322

IUPACN-(4-tert-butylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide
SMILESCn1c(=O)c2c(ccn2CC(=O)Nc2ccc(C(C)(C)C)cc2)n(C)c1=O
InChIInChI=1S/C20H24N4O3/c1-20(2,3)13-6-8-14(9-7-13)21-16(25)12-24-11-10-15-17(24)18(26)23(5)19(27)22(15)4/h6-11H,12H2,1-5H3,(H,21,25)
InChIKeyLZLVNQUCQLQASZ-UHFFFAOYSA-N
MW368.44 g/mol
LogP1.97
Rot. Bonds3

About N-(4-tert-butylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide

N-(4-tert-butylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide (PubChem CID 57400322) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide
PubChem CID57400322
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC NameN-(4-tert-butylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide
SMILESCn1c(=O)c2c(ccn2CC(=O)Nc2ccc(C(C)(C)C)cc2)n(C)c1=O
InChIInChI=1S/C20H24N4O3/c1-20(2,3)13-6-8-14(9-7-13)21-16(25)12-24-11-10-15-17(24)18(26)23(5)19(27)22(15)4/h6-11H,12H2,1-5H3,(H,21,25)
InChIKeyLZLVNQUCQLQASZ-UHFFFAOYSA-N
XLogP1.97
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 154641364
1,3-dimethyl-5-(3-methylphenyl)-6-(propan-2-yl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 663643
6-(2-hydroxyethyl)-1,3-dimethyl-5-(3-methylphenyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 664394
1,3-dimethyl-5-phenyl-6-(pyridin-2-ylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 664477
1,3-dimethyl-5-(4-methylphenyl)-6-(pyridin-2-ylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 664496
6-(3,4-dimethylphenyl)-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 665353
6-Benzyl-1,3-dimethyl-5-p-tolyl-1,6-dihydro-pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 1992652
6-cyclohexyl-7-[(4-methylphenyl)amino]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
CID 3238287
7-[(4-acetylphenyl)amino]-6-(4-fluorobenzyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
CID 3243151
N-(2-methylcarbamoyl-5-tert-butyl-3-pyrrolyl)-N'-(4-methylphenyl)urea
CID 10268342
1,3-dimethyl-6-phenyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione
CID 12267225
3,5-Dimethyl-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 24998410

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide (CID 57400322) is N-(4-tert-butylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide is Cn1c(=O)c2c(ccn2CC(=O)Nc2ccc(C(C)(C)C)cc2)n(C)c1=O.
What is the InChIKey of N-(4-tert-butylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide?
The InChIKey is LZLVNQUCQLQASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-20(2,3)13-6-8-14(9-7-13)21-16(25)12-24-11-10-15-17(24)18(26)23(5)19(27)22(15)4/h6-11H,12H2,1-5H3,(H,21,25).
What are the key properties of N-(4-tert-butylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide?
N-(4-tert-butylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide has a molecular weight of 368.44 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide is sourced from PubChem (CID 57400322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).