(9aS)-2-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C20H26N4 — CID 91841741

IUPAC(9aS)-2-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCc1cc(-c2ccccc2)nc(CN2CCCN3CCC[C@H]3C2)n1
InChIInChI=1S/C20H26N4/c1-16-13-19(17-7-3-2-4-8-17)22-20(21-16)15-23-10-6-12-24-11-5-9-18(24)14-23/h2-4,7-8,13,18H,5-6,9-12,14-15H2,1H3/t18-/m0/s1
InChIKeyWQFGUILSDGLMGH-SFHVURJKSA-N
MW322.46 g/mol
LogP3.12
Rot. Bonds3

About (9aS)-2-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

(9aS)-2-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 91841741) has the molecular formula C20H26N4 and a molecular weight of 322.46 g/mol. Its IUPAC name is (9aS)-2-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(9aS)-2-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID91841741
Molecular FormulaC20H26N4
Molecular Weight322.46 g/mol
Exact Mass322.22
IUPAC Name(9aS)-2-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCc1cc(-c2ccccc2)nc(CN2CCCN3CCC[C@H]3C2)n1
InChIInChI=1S/C20H26N4/c1-16-13-19(17-7-3-2-4-8-17)22-20(21-16)15-23-10-6-12-24-11-5-9-18(24)14-23/h2-4,7-8,13,18H,5-6,9-12,14-15H2,1H3/t18-/m0/s1
InChIKeyWQFGUILSDGLMGH-SFHVURJKSA-N
XLogP3.12
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (9aS)-2-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9aS)-2-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (9aS)-2-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 91841741) is (9aS)-2-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (9aS)-2-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (9aS)-2-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is Cc1cc(-c2ccccc2)nc(CN2CCCN3CCC[C@H]3C2)n1.
What is the InChIKey of (9aS)-2-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is WQFGUILSDGLMGH-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26N4/c1-16-13-19(17-7-3-2-4-8-17)22-20(21-16)15-23-10-6-12-24-11-5-9-18(24)14-23/h2-4,7-8,13,18H,5-6,9-12,14-15H2,1H3/t18-/m0/s1.
What are the key properties of (9aS)-2-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
(9aS)-2-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 322.46 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 91841741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).