(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

C16H21FN3O2+ — CID 7142919

IUPAC(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
SMILESCC(C)N1C(=O)[C@H]2[NH2+]CC[C@H]2N(Cc2cccc(F)c2)C1=O
InChIInChI=1S/C16H20FN3O2/c1-10(2)20-15(21)14-13(6-7-18-14)19(16(20)22)9-11-4-3-5-12(17)8-11/h3-5,8,10,13-14,18H,6-7,9H2,1-2H3/p+1/t13-,14+/m1/s1
InChIKeyHZSSQVPBCAXSDG-KGLIPLIRSA-O
MW306.36 g/mol
LogP0.70
Rot. Bonds3

About (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

(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 (PubChem CID 7142919) has the molecular formula C16H21FN3O2+ and a molecular weight of 306.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7142919
Molecular FormulaC16H21FN3O2+
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name(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
SMILESCC(C)N1C(=O)[C@H]2[NH2+]CC[C@H]2N(Cc2cccc(F)c2)C1=O
InChIInChI=1S/C16H20FN3O2/c1-10(2)20-15(21)14-13(6-7-18-14)19(16(20)22)9-11-4-3-5-12(17)8-11/h3-5,8,10,13-14,18H,6-7,9H2,1-2H3/p+1/t13-,14+/m1/s1
InChIKeyHZSSQVPBCAXSDG-KGLIPLIRSA-O
XLogP0.70
TPSA57.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 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)-5-(cyclopropanecarbonyl)-1-[(3-fluorophenyl)methyl]-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
CID 7156453
3-ethyl-1-[(3-fluorophenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 64902986
1-[(3-fluorophenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 64880250
3-[2-(3-fluorophenyl)ethylamino]-1-propan-2-ylpyrrolidine-2,5-dione
CID 43636840
(3aR,6aR)-3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7246084
1-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrolidine
CID 146164632
(3S)-1-benzyl-4-[(3-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165423232
1-[(3-fluorophenyl)methyl]-3,6,6-trimethylpiperazine-2,5-dione
CID 64875476
1-[(3-fluorophenyl)methyl]aziridin-2-one
CID 88919956
1-[1-[(3-fluorophenyl)methyl]piperidin-2-yl]ethanamine
CID 63254271

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)N1C(=O)[C@H]2[NH2+]CC[C@H]2N(Cc2cccc(F)c2)C1=O.
What is the InChIKey of (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?
The InChIKey is HZSSQVPBCAXSDG-KGLIPLIRSA-O. The full InChI is InChI=1S/C16H20FN3O2/c1-10(2)20-15(21)14-13(6-7-18-14)19(16(20)22)9-11-4-3-5-12(17)8-11/h3-5,8,10,13-14,18H,6-7,9H2,1-2H3/p+1/t13-,14+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 306.36 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7142919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).