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

C22H26N4O3 — CID 57396894

IUPACN-(4-cyclohexylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide
SMILESCn1c(=O)c2c(ccn2CC(=O)Nc2ccc(C3CCCCC3)cc2)n(C)c1=O
InChIInChI=1S/C22H26N4O3/c1-24-18-12-13-26(20(18)21(28)25(2)22(24)29)14-19(27)23-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h8-13,15H,3-7,14H2,1-2H3,(H,23,27)
InChIKeyHELJBCAFKVWFMO-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.73
Rot. Bonds4

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

N-(4-cyclohexylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide (PubChem CID 57396894) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-(4-cyclohexylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-(4-cyclohexylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide
PubChem CID57396894
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC NameN-(4-cyclohexylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide
SMILESCn1c(=O)c2c(ccn2CC(=O)Nc2ccc(C3CCCCC3)cc2)n(C)c1=O
InChIInChI=1S/C22H26N4O3/c1-24-18-12-13-26(20(18)21(28)25(2)22(24)29)14-19(27)23-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h8-13,15H,3-7,14H2,1-2H3,(H,23,27)
InChIKeyHELJBCAFKVWFMO-UHFFFAOYSA-N
XLogP2.73
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CI 1044
CID 9843744
3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 154641364
3-methyl-1-(2-methylpropyl)-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 5282550
N-(4-Ethylphenyl)-2-{4-oxo-4H,5H-pyrrolo[1,2-A]quinoxalin-5-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-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

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide?
The IUPAC name of N-(4-cyclohexylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide (CID 57396894) is N-(4-cyclohexylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-(4-cyclohexylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide?
The canonical SMILES for N-(4-cyclohexylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide is Cn1c(=O)c2c(ccn2CC(=O)Nc2ccc(C3CCCCC3)cc2)n(C)c1=O.
What is the InChIKey of N-(4-cyclohexylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide?
The InChIKey is HELJBCAFKVWFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-24-18-12-13-26(20(18)21(28)25(2)22(24)29)14-19(27)23-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h8-13,15H,3-7,14H2,1-2H3,(H,23,27).
What are the key properties of N-(4-cyclohexylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide?
N-(4-cyclohexylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide has a molecular weight of 394.48 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexylphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide is sourced from PubChem (CID 57396894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).