(4aS,7aR)-5-[4-(dimethylamino)benzoyl]-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione

C21H22N4O3 — CID 11867422

IUPAC(4aS,7aR)-5-[4-(dimethylamino)benzoyl]-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCN(C)c1ccc(C(=O)N2CC[C@H]3NC(=O)N(c4ccccc4)C(=O)[C@H]32)cc1
InChIInChI=1S/C21H22N4O3/c1-23(2)15-10-8-14(9-11-15)19(26)24-13-12-17-18(24)20(27)25(21(28)22-17)16-6-4-3-5-7-16/h3-11,17-18H,12-13H2,1-2H3,(H,22,28)/t17-,18+/m1/s1
InChIKeyCUZFAJWLPKXMPM-MSOLQXFVSA-N
MW378.43 g/mol
LogP2.09
Rot. Bonds3

About (4aS,7aR)-5-[4-(dimethylamino)benzoyl]-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione

(4aS,7aR)-5-[4-(dimethylamino)benzoyl]-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 11867422) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (4aS,7aR)-5-[4-(dimethylamino)benzoyl]-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(4aS,7aR)-5-[4-(dimethylamino)benzoyl]-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID11867422
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(4aS,7aR)-5-[4-(dimethylamino)benzoyl]-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCN(C)c1ccc(C(=O)N2CC[C@H]3NC(=O)N(c4ccccc4)C(=O)[C@H]32)cc1
InChIInChI=1S/C21H22N4O3/c1-23(2)15-10-8-14(9-11-15)19(26)24-13-12-17-18(24)20(27)25(21(28)22-17)16-6-4-3-5-7-16/h3-11,17-18H,12-13H2,1-2H3,(H,22,28)/t17-,18+/m1/s1
InChIKeyCUZFAJWLPKXMPM-MSOLQXFVSA-N
XLogP2.09
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4aR,7aR)-5-benzoyl-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163166588
(4aS,7aS)-3-(4-fluorophenyl)-5-(naphthalene-2-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 162807923
(4aR,7aR)-5-(cyclopentanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163161894
5-(4-tert-butylbenzoyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 78454530
4-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-5-carbonyl]benzonitrile
CID 11886617
(4aS,7aS)-3-benzyl-5-(4-tert-butylbenzoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163128512
(4aS,7aR)-3-(4-fluorophenyl)-5-(pyridine-3-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11886614
[4-(dimethylamino)phenyl]-(2-phenyl-1,3-oxazolidin-3-yl)methanone
CID 110746618
5-(2,2-dimethylpropanoyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 73135287
3-(3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 78452102
(4aS,7aS)-3-(4-fluorophenyl)-5-(2-phenoxyacetyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163130009
2-[2-[(4aS,7aR)-3-(4-methylphenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid
CID 7156587

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-5-[4-(dimethylamino)benzoyl]-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of (4aS,7aR)-5-[4-(dimethylamino)benzoyl]-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 11867422) is (4aS,7aR)-5-[4-(dimethylamino)benzoyl]-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for (4aS,7aR)-5-[4-(dimethylamino)benzoyl]-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for (4aS,7aR)-5-[4-(dimethylamino)benzoyl]-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is CN(C)c1ccc(C(=O)N2CC[C@H]3NC(=O)N(c4ccccc4)C(=O)[C@H]32)cc1.
What is the InChIKey of (4aS,7aR)-5-[4-(dimethylamino)benzoyl]-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is CUZFAJWLPKXMPM-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-23(2)15-10-8-14(9-11-15)19(26)24-13-12-17-18(24)20(27)25(21(28)22-17)16-6-4-3-5-7-16/h3-11,17-18H,12-13H2,1-2H3,(H,22,28)/t17-,18+/m1/s1.
What are the key properties of (4aS,7aR)-5-[4-(dimethylamino)benzoyl]-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
(4aS,7aR)-5-[4-(dimethylamino)benzoyl]-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 378.43 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-5-[4-(dimethylamino)benzoyl]-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 11867422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).