5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-benzylpyrimidin-2-amine

C20H27N5 — CID 56701298

IUPAC5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-benzylpyrimidin-2-amine
SMILESc1ccc(CNc2ncc(CN3CCCN4CCC[C@H]4C3)cn2)cc1
InChIInChI=1S/C20H27N5/c1-2-6-17(7-3-1)12-21-20-22-13-18(14-23-20)15-24-9-5-11-25-10-4-8-19(25)16-24/h1-3,6-7,13-14,19H,4-5,8-12,15-16H2,(H,21,22,23)/t19-/m0/s1
InChIKeyYLJVYPDSRRTFDJ-IBGZPJMESA-N
MW337.47 g/mol
LogP2.76
Rot. Bonds5

About 5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-benzylpyrimidin-2-amine

5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-benzylpyrimidin-2-amine (PubChem CID 56701298) has the molecular formula C20H27N5 and a molecular weight of 337.47 g/mol. Its IUPAC name is 5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-benzylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-benzylpyrimidin-2-amine
PubChem CID56701298
Molecular FormulaC20H27N5
Molecular Weight337.47 g/mol
Exact Mass337.23
IUPAC Name5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-benzylpyrimidin-2-amine
SMILESc1ccc(CNc2ncc(CN3CCCN4CCC[C@H]4C3)cn2)cc1
InChIInChI=1S/C20H27N5/c1-2-6-17(7-3-1)12-21-20-22-13-18(14-23-20)15-24-9-5-11-25-10-4-8-19(25)16-24/h1-3,6-7,13-14,19H,4-5,8-12,15-16H2,(H,21,22,23)/t19-/m0/s1
InChIKeyYLJVYPDSRRTFDJ-IBGZPJMESA-N
XLogP2.76
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-benzylpyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol
CID 133135313
N-benzyl-5-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]pyrimidin-2-amine
CID 50970087
2-[(6-chloro-3-pyridinyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 62112327
5-[[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]-N-benzylpyrimidin-2-amine
CID 56867841
(9aR)-2-benzyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 86333935
2-(pyridin-4-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79006212
(3R)-1-[(4-phenylmethoxyphenyl)methyl]-3-pyrrolidin-1-ylpiperidine
CID 28784062
N-(1-benzylpiperidin-3-yl)-5-fluoropyrimidin-2-amine
CID 115749931
(8aR)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 99937780
4-(1-benzylpiperidin-3-yl)piperazine-1-carboxylic acid
CID 68706242
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)aniline
CID 63149912
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)phenol
CID 82980243

Frequently Asked Questions

What is the IUPAC name of 5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-benzylpyrimidin-2-amine?
The IUPAC name of 5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-benzylpyrimidin-2-amine (CID 56701298) is 5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-benzylpyrimidin-2-amine.
What is the SMILES notation for 5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-benzylpyrimidin-2-amine?
The canonical SMILES for 5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-benzylpyrimidin-2-amine is c1ccc(CNc2ncc(CN3CCCN4CCC[C@H]4C3)cn2)cc1.
What is the InChIKey of 5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-benzylpyrimidin-2-amine?
The InChIKey is YLJVYPDSRRTFDJ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H27N5/c1-2-6-17(7-3-1)12-21-20-22-13-18(14-23-20)15-24-9-5-11-25-10-4-8-19(25)16-24/h1-3,6-7,13-14,19H,4-5,8-12,15-16H2,(H,21,22,23)/t19-/m0/s1.
What are the key properties of 5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-benzylpyrimidin-2-amine?
5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-benzylpyrimidin-2-amine has a molecular weight of 337.47 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-benzylpyrimidin-2-amine is sourced from PubChem (CID 56701298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).