3-(4-chlorophenyl)-N-(3-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C20H16ClFN4O3 — CID 74535108

IUPAC3-(4-chlorophenyl)-N-(3-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCN1C=C(C(=O)Nc2cccc(F)c2)C2NC(=O)N(c3ccc(Cl)cc3)C(=O)C21
InChIInChI=1S/C20H16ClFN4O3/c1-25-10-15(18(27)23-13-4-2-3-12(22)9-13)16-17(25)19(28)26(20(29)24-16)14-7-5-11(21)6-8-14/h2-10,16-17H,1H3,(H,23,27)(H,24,29)
InChIKeyXJYRBTCVUCKAQL-UHFFFAOYSA-N
MW414.82 g/mol
LogP2.74
Rot. Bonds3

About 3-(4-chlorophenyl)-N-(3-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

3-(4-chlorophenyl)-N-(3-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 74535108) has the molecular formula C20H16ClFN4O3 and a molecular weight of 414.82 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(3-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-(3-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID74535108
Molecular FormulaC20H16ClFN4O3
Molecular Weight414.82 g/mol
Exact Mass414.09
IUPAC Name3-(4-chlorophenyl)-N-(3-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCN1C=C(C(=O)Nc2cccc(F)c2)C2NC(=O)N(c3ccc(Cl)cc3)C(=O)C21
InChIInChI=1S/C20H16ClFN4O3/c1-25-10-15(18(27)23-13-4-2-3-12(22)9-13)16-17(25)19(28)26(20(29)24-16)14-7-5-11(21)6-8-14/h2-10,16-17H,1H3,(H,23,27)(H,24,29)
InChIKeyXJYRBTCVUCKAQL-UHFFFAOYSA-N
XLogP2.74
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.82
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-5-methyl-2,4-dioxo-N-(3-phenylpropyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 73327126
3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 74753669
3-benzyl-N-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 73451630
5-(4-chlorophenyl)-N-(3-fluorophenyl)-2-methylfuran-3-carboxamide
CID 16651382
N-(3-fluorophenyl)-4-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzamide
CID 727118
1-(4-chlorophenyl)-N-(3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18228961
4-chloro-N-(3-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 6467156
N-(3-fluorophenyl)-2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 53088768
2,3,5,6-tetrafluoro-1-N,4-N-bis(3-fluorophenyl)benzene-1,4-dicarboxamide
CID 3094065
2,3-dichloro-N-(3-fluorophenyl)benzamide
CID 802685
4,5-difluoro-N-(3-fluorophenyl)-2-methylbenzamide
CID 686471
4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-fluorophenyl)benzamide
CID 45270654

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-(3-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-(3-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 74535108) is 3-(4-chlorophenyl)-N-(3-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-(3-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-(3-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CN1C=C(C(=O)Nc2cccc(F)c2)C2NC(=O)N(c3ccc(Cl)cc3)C(=O)C21.
What is the InChIKey of 3-(4-chlorophenyl)-N-(3-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is XJYRBTCVUCKAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O3/c1-25-10-15(18(27)23-13-4-2-3-12(22)9-13)16-17(25)19(28)26(20(29)24-16)14-7-5-11(21)6-8-14/h2-10,16-17H,1H3,(H,23,27)(H,24,29).
What are the key properties of 3-(4-chlorophenyl)-N-(3-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
3-(4-chlorophenyl)-N-(3-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 414.82 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-(3-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 74535108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).