(4aS,7aR)-5-(cyclopropanecarbonyl)-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione

C20H24FN3O3 — CID 7156453

IUPAC(4aS,7aR)-5-(cyclopropanecarbonyl)-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCC(C)N1C(=O)[C@@H]2[C@@H](CCN2C(=O)C2CC2)N(Cc2cccc(F)c2)C1=O
InChIInChI=1S/C20H24FN3O3/c1-12(2)24-19(26)17-16(8-9-22(17)18(25)14-6-7-14)23(20(24)27)11-13-4-3-5-15(21)10-13/h3-5,10,12,14,16-17H,6-9,11H2,1-2H3/t16-,17+/m1/s1
InChIKeyNWMRCSYMIYUEQY-SJORKVTESA-N
MW373.43 g/mol
LogP2.38
Rot. Bonds4

About (4aS,7aR)-5-(cyclopropanecarbonyl)-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione

(4aS,7aR)-5-(cyclopropanecarbonyl)-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 7156453) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is (4aS,7aR)-5-(cyclopropanecarbonyl)-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(4aS,7aR)-5-(cyclopropanecarbonyl)-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID7156453
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Name(4aS,7aR)-5-(cyclopropanecarbonyl)-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCC(C)N1C(=O)[C@@H]2[C@@H](CCN2C(=O)C2CC2)N(Cc2cccc(F)c2)C1=O
InChIInChI=1S/C20H24FN3O3/c1-12(2)24-19(26)17-16(8-9-22(17)18(25)14-6-7-14)23(20(24)27)11-13-4-3-5-15(21)10-13/h3-5,10,12,14,16-17H,6-9,11H2,1-2H3/t16-,17+/m1/s1
InChIKeyNWMRCSYMIYUEQY-SJORKVTESA-N
XLogP2.38
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,7aR)-5-(cyclopropanecarbonyl)-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

(4aR,7aR)-5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163171311
5-acetyl-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
CID 78454455
(4aS,7aR)-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidin-5-ium-2,4-dione
CID 7142919
5-(cyclohexanecarbonyl)-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
CID 78452104
cyclopropyl-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17250044
5-acetyl-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
CID 73133540
(2R)-3-(3-fluorophenyl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 95250771
(2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 95250770
3-ethyl-1-[(3-fluorophenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 64902986
1-[(3-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 175878823
(4aS,7aS)-1-benzyl-3-(3-chloro-4-fluorophenyl)-5-(2,2-dimethylpropanoyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
CID 162807652
(2,3-dimethylpiperazin-1-yl)-[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 120571834

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-5-(cyclopropanecarbonyl)-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of (4aS,7aR)-5-(cyclopropanecarbonyl)-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione (CID 7156453) is (4aS,7aR)-5-(cyclopropanecarbonyl)-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for (4aS,7aR)-5-(cyclopropanecarbonyl)-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for (4aS,7aR)-5-(cyclopropanecarbonyl)-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione is CC(C)N1C(=O)[C@@H]2[C@@H](CCN2C(=O)C2CC2)N(Cc2cccc(F)c2)C1=O.
What is the InChIKey of (4aS,7aR)-5-(cyclopropanecarbonyl)-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is NWMRCSYMIYUEQY-SJORKVTESA-N. The full InChI is InChI=1S/C20H24FN3O3/c1-12(2)24-19(26)17-16(8-9-22(17)18(25)14-6-7-14)23(20(24)27)11-13-4-3-5-15(21)10-13/h3-5,10,12,14,16-17H,6-9,11H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of (4aS,7aR)-5-(cyclopropanecarbonyl)-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione?
(4aS,7aR)-5-(cyclopropanecarbonyl)-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 373.43 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-5-(cyclopropanecarbonyl)-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7156453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).