N-benzyl-5-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]pyrimidin-2-amine

C19H25N5 — CID 50970087

IUPACN-benzyl-5-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]pyrimidin-2-amine
SMILESc1ccc(CNc2ncc(CN3CC[C@H]4CC[C@@H](C3)N4)cn2)cc1
InChIInChI=1S/C19H25N5/c1-2-4-15(5-3-1)10-20-19-21-11-16(12-22-19)13-24-9-8-17-6-7-18(14-24)23-17/h1-5,11-12,17-18,23H,6-10,13-14H2,(H,20,21,22)/t17-,18+/m1/s1
InChIKeyOCDWRYFMHKWDNM-MSOLQXFVSA-N
MW323.44 g/mol
LogP2.41
Rot. Bonds5

About N-benzyl-5-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]pyrimidin-2-amine

N-benzyl-5-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]pyrimidin-2-amine (PubChem CID 50970087) has the molecular formula C19H25N5 and a molecular weight of 323.44 g/mol. Its IUPAC name is N-benzyl-5-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-benzyl-5-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]pyrimidin-2-amine
PubChem CID50970087
Molecular FormulaC19H25N5
Molecular Weight323.44 g/mol
Exact Mass323.21
IUPAC NameN-benzyl-5-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]pyrimidin-2-amine
SMILESc1ccc(CNc2ncc(CN3CC[C@H]4CC[C@@H](C3)N4)cn2)cc1
InChIInChI=1S/C19H25N5/c1-2-4-15(5-3-1)10-20-19-21-11-16(12-22-19)13-24-9-8-17-6-7-18(14-24)23-17/h1-5,11-12,17-18,23H,6-10,13-14H2,(H,20,21,22)/t17-,18+/m1/s1
InChIKeyOCDWRYFMHKWDNM-MSOLQXFVSA-N
XLogP2.41
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-benzyl-5-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]pyrimidin-2-amine with MolForge

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Related Compounds

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
5-[[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]-N-benzylpyrimidin-2-amine
CID 56867841
3-[(1-phenylpyrazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927302
(3R,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol
CID 133135313
3-[(3-chlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927254
2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-5-phenyl-1,3-oxazole;dihydrochloride
CID 119927342
2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)phenol
CID 115313739
3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 81491207
3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927603
4-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)benzonitrile
CID 115313676
N-[(3R)-1-benzylpyrrolidin-3-yl]-5-ethylpyrimidin-2-amine
CID 97203878
N-benzyl-5-[[(5R)-2,7-diazaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine
CID 95203310

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]pyrimidin-2-amine?
The IUPAC name of N-benzyl-5-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]pyrimidin-2-amine (CID 50970087) is N-benzyl-5-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-benzyl-5-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for N-benzyl-5-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]pyrimidin-2-amine is c1ccc(CNc2ncc(CN3CC[C@H]4CC[C@@H](C3)N4)cn2)cc1.
What is the InChIKey of N-benzyl-5-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]pyrimidin-2-amine?
The InChIKey is OCDWRYFMHKWDNM-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H25N5/c1-2-4-15(5-3-1)10-20-19-21-11-16(12-22-19)13-24-9-8-17-6-7-18(14-24)23-17/h1-5,11-12,17-18,23H,6-10,13-14H2,(H,20,21,22)/t17-,18+/m1/s1.
What are the key properties of N-benzyl-5-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]pyrimidin-2-amine?
N-benzyl-5-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]pyrimidin-2-amine has a molecular weight of 323.44 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 50970087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).