7-(4-fluorophenyl)-2-[(3R,4R)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one

C21H22FN7O — CID 137003073

IUPAC7-(4-fluorophenyl)-2-[(3R,4R)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one
SMILESC[C@H]1CN(Cc2ncccn2)C[C@@H]1C1=NC2=CN(c3ccc(F)cc3)CN2C(=O)N1
InChIInChI=1S/C21H22FN7O/c1-14-9-27(11-18-23-7-2-8-24-18)10-17(14)20-25-19-12-28(13-29(19)21(30)26-20)16-5-3-15(22)4-6-16/h2-8,12,14,17H,9-11,13H2,1H3,(H,25,26,30)/t14-,17-/m0/s1
InChIKeyZMIJHRMBPUOEKU-YOEHRIQHSA-N
MW407.45 g/mol
LogP2.38
Rot. Bonds4

About 7-(4-fluorophenyl)-2-[(3R,4R)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one

7-(4-fluorophenyl)-2-[(3R,4R)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one (PubChem CID 137003073) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-2-[(3R,4R)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name7-(4-fluorophenyl)-2-[(3R,4R)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one
PubChem CID137003073
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name7-(4-fluorophenyl)-2-[(3R,4R)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one
SMILESC[C@H]1CN(Cc2ncccn2)C[C@@H]1C1=NC2=CN(c3ccc(F)cc3)CN2C(=O)N1
InChIInChI=1S/C21H22FN7O/c1-14-9-27(11-18-23-7-2-8-24-18)10-17(14)20-25-19-12-28(13-29(19)21(30)26-20)16-5-3-15(22)4-6-16/h2-8,12,14,17H,9-11,13H2,1H3,(H,25,26,30)/t14-,17-/m0/s1
InChIKeyZMIJHRMBPUOEKU-YOEHRIQHSA-N
XLogP2.38
TPSA76.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-2-[(3R,4R)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 7-(4-fluorophenyl)-2-[(3R,4R)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one (CID 137003073) is 7-(4-fluorophenyl)-2-[(3R,4R)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 7-(4-fluorophenyl)-2-[(3R,4R)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 7-(4-fluorophenyl)-2-[(3R,4R)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one is C[C@H]1CN(Cc2ncccn2)C[C@@H]1C1=NC2=CN(c3ccc(F)cc3)CN2C(=O)N1.
What is the InChIKey of 7-(4-fluorophenyl)-2-[(3R,4R)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is ZMIJHRMBPUOEKU-YOEHRIQHSA-N. The full InChI is InChI=1S/C21H22FN7O/c1-14-9-27(11-18-23-7-2-8-24-18)10-17(14)20-25-19-12-28(13-29(19)21(30)26-20)16-5-3-15(22)4-6-16/h2-8,12,14,17H,9-11,13H2,1H3,(H,25,26,30)/t14-,17-/m0/s1.
What are the key properties of 7-(4-fluorophenyl)-2-[(3R,4R)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one?
7-(4-fluorophenyl)-2-[(3R,4R)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 407.45 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-2-[(3R,4R)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3,6-dihydroimidazo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 137003073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).