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

C20H24N4O3 — CID 57396893

IUPACN-(4-butylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide
SMILESCCCCc1ccc(NC(=O)Cn2ccc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C20H24N4O3/c1-4-5-6-14-7-9-15(10-8-14)21-17(25)13-24-12-11-16-18(24)19(26)23(3)20(27)22(16)2/h7-12H,4-6,13H2,1-3H3,(H,21,25)
InChIKeyJVXGITYCCXGECN-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.02
Rot. Bonds6

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

N-(4-butylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide (PubChem CID 57396893) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide
PubChem CID57396893
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC NameN-(4-butylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide
SMILESCCCCc1ccc(NC(=O)Cn2ccc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C20H24N4O3/c1-4-5-6-14-7-9-15(10-8-14)21-17(25)13-24-12-11-16-18(24)19(26)23(3)20(27)22(16)2/h7-12H,4-6,13H2,1-3H3,(H,21,25)
InChIKeyJVXGITYCCXGECN-UHFFFAOYSA-N
XLogP2.02
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1H-Pyrrolo(3,2-d)pyrimidine-2,4(3H,5H)-dione, 1,3-dimethyl-
CID 206249
3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 154641364
4-(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)-N-(2-fluorophenyl)butanamide
CID 4382156
N-(4-ethylphenyl)-2-(4-oxopyrrolo[1,2-a]quinoxalin-5(4H)-yl)acetamide
CID 16018022
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
N-(4-acetylphenyl)-4-(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)benzamide
CID 1354369
6-benzyl-1,3-dimethyl-5-(4-methylphenyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 1992652
6-cyclohexyl-7-[(4-methylphenyl)amino]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
CID 3238287

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide?
The IUPAC name of N-(4-butylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide (CID 57396893) is N-(4-butylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-(4-butylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide?
The canonical SMILES for N-(4-butylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide is CCCCc1ccc(NC(=O)Cn2ccc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of N-(4-butylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide?
The InChIKey is JVXGITYCCXGECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-4-5-6-14-7-9-15(10-8-14)21-17(25)13-24-12-11-16-18(24)19(26)23(3)20(27)22(16)2/h7-12H,4-6,13H2,1-3H3,(H,21,25).
What are the key properties of N-(4-butylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide?
N-(4-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 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide is sourced from PubChem (CID 57396893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).