(1R,4S)-2-(4-pyrimidin-2-ylphenyl)-2-azabicyclo[2.2.1]heptane

C16H17N3 — CID 70792646

IUPAC(1R,4S)-2-(4-pyrimidin-2-ylphenyl)-2-azabicyclo[2.2.1]heptane
SMILESc1cnc(-c2ccc(N3C[C@H]4CC[C@@H]3C4)cc2)nc1
InChIInChI=1S/C16H17N3/c1-8-17-16(18-9-1)13-3-6-14(7-4-13)19-11-12-2-5-15(19)10-12/h1,3-4,6-9,12,15H,2,5,10-11H2/t12-,15+/m0/s1
InChIKeyCKPKLAVVGRUMGJ-SWLSCSKDSA-N
MW251.33 g/mol
LogP3.13
Rot. Bonds2

About (1R,4S)-2-(4-pyrimidin-2-ylphenyl)-2-azabicyclo[2.2.1]heptane

(1R,4S)-2-(4-pyrimidin-2-ylphenyl)-2-azabicyclo[2.2.1]heptane (PubChem CID 70792646) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (1R,4S)-2-(4-pyrimidin-2-ylphenyl)-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4S)-2-(4-pyrimidin-2-ylphenyl)-2-azabicyclo[2.2.1]heptane
PubChem CID70792646
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name(1R,4S)-2-(4-pyrimidin-2-ylphenyl)-2-azabicyclo[2.2.1]heptane
SMILESc1cnc(-c2ccc(N3C[C@H]4CC[C@@H]3C4)cc2)nc1
InChIInChI=1S/C16H17N3/c1-8-17-16(18-9-1)13-3-6-14(7-4-13)19-11-12-2-5-15(19)10-12/h1,3-4,6-9,12,15H,2,5,10-11H2/t12-,15+/m0/s1
InChIKeyCKPKLAVVGRUMGJ-SWLSCSKDSA-N
XLogP3.13
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Methylpiperazin-1-yl)-4-phenylpyrimidine
CID 10332554
N-[[4-[(4-pyrrolidin-1-ylanilino)methyl]phenyl]methyl]pyrimidin-2-amine
CID 49857491
1-methyl-4-[2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidin-4-yl]-1,4-diazepane
CID 138501432
CXCR4 antagonist 6
CID 138501464
2-Benzyl-4-methylpyrimidine
CID 915660
2-(4-Benzylpiperazin-1-yl)pyrimidine
CID 3716622
2,5-Bis(4-aminophenyl)-pyrimidine
CID 652390
Pyrimidine, 2-((1-benzyl-4-piperidyl)amino)-
CID 3059129
2-Phenylpyrimidine
CID 593578
4-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]-2-methylpyrimidine
CID 1474545
4-[4-(1H-pyrrol-1-yl)phenyl]-2-pyrimidinamine
CID 5204874
2-(1-Imidazolyl)-4-phenyl-6-(4-phenyl-1-piperazinyl)-1,3,5-triazine
CID 1266904

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-2-(4-pyrimidin-2-ylphenyl)-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4S)-2-(4-pyrimidin-2-ylphenyl)-2-azabicyclo[2.2.1]heptane (CID 70792646) is (1R,4S)-2-(4-pyrimidin-2-ylphenyl)-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4S)-2-(4-pyrimidin-2-ylphenyl)-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4S)-2-(4-pyrimidin-2-ylphenyl)-2-azabicyclo[2.2.1]heptane is c1cnc(-c2ccc(N3C[C@H]4CC[C@@H]3C4)cc2)nc1.
What is the InChIKey of (1R,4S)-2-(4-pyrimidin-2-ylphenyl)-2-azabicyclo[2.2.1]heptane?
The InChIKey is CKPKLAVVGRUMGJ-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H17N3/c1-8-17-16(18-9-1)13-3-6-14(7-4-13)19-11-12-2-5-15(19)10-12/h1,3-4,6-9,12,15H,2,5,10-11H2/t12-,15+/m0/s1.
What are the key properties of (1R,4S)-2-(4-pyrimidin-2-ylphenyl)-2-azabicyclo[2.2.1]heptane?
(1R,4S)-2-(4-pyrimidin-2-ylphenyl)-2-azabicyclo[2.2.1]heptane has a molecular weight of 251.33 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-2-(4-pyrimidin-2-ylphenyl)-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 70792646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).