5-bromo-N-(3-fluorophenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine;hydrochloride

C16H18BrClFN3O — CID 161097410

IUPAC5-bromo-N-(3-fluorophenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine;hydrochloride
SMILESCl.Fc1cccc(Nc2ncc(Br)c(CCC3CCCO3)n2)c1
InChIInChI=1S/C16H17BrFN3O.ClH/c17-14-10-19-16(20-12-4-1-3-11(18)9-12)21-15(14)7-6-13-5-2-8-22-13;/h1,3-4,9-10,13H,2,5-8H2,(H,19,20,21);1H
InChIKeyPNCLXTQZAJITOJ-UHFFFAOYSA-N
MW402.70 g/mol
LogP4.66
Rot. Bonds5

About 5-bromo-N-(3-fluorophenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine;hydrochloride

5-bromo-N-(3-fluorophenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine;hydrochloride (PubChem CID 161097410) has the molecular formula C16H18BrClFN3O and a molecular weight of 402.70 g/mol. Its IUPAC name is 5-bromo-N-(3-fluorophenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound Name5-bromo-N-(3-fluorophenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine;hydrochloride
PubChem CID161097410
Molecular FormulaC16H18BrClFN3O
Molecular Weight402.70 g/mol
Exact Mass401.03
IUPAC Name5-bromo-N-(3-fluorophenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine;hydrochloride
SMILESCl.Fc1cccc(Nc2ncc(Br)c(CCC3CCCO3)n2)c1
InChIInChI=1S/C16H17BrFN3O.ClH/c17-14-10-19-16(20-12-4-1-3-11(18)9-12)21-15(14)7-6-13-5-2-8-22-13;/h1,3-4,9-10,13H,2,5-8H2,(H,19,20,21);1H
InChIKeyPNCLXTQZAJITOJ-UHFFFAOYSA-N
XLogP4.66
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.70
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-(3-fluoro-4-methylphenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine
CID 159841974
4-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-methylphenol;methane;hydrochloride
CID 158326308
4-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-methylphenol
CID 158326309
5-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid
CID 159927242
2-fluoro-4-[[5-fluoro-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]phenol;methane;hydrochloride
CID 157143760
5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 59354508
5-[[5-[(2-chloro-6-fluorophenyl)carbamoyl]-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid
CID 159816073
2-bromo-5-fluoro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 102975818
4-N-(3-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 41148526
methyl (2S)-2-[[4-(3-fluoroanilino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
CID 11441847
N-(3-chlorophenyl)-5-[[[(2R)-oxolan-2-yl]methylamino]methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 69232407
3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propanamide
CID 68621888

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-fluorophenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine;hydrochloride?
The IUPAC name of 5-bromo-N-(3-fluorophenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine;hydrochloride (CID 161097410) is 5-bromo-N-(3-fluorophenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine;hydrochloride.
What is the SMILES notation for 5-bromo-N-(3-fluorophenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine;hydrochloride?
The canonical SMILES for 5-bromo-N-(3-fluorophenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine;hydrochloride is Cl.Fc1cccc(Nc2ncc(Br)c(CCC3CCCO3)n2)c1.
What is the InChIKey of 5-bromo-N-(3-fluorophenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine;hydrochloride?
The InChIKey is PNCLXTQZAJITOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN3O.ClH/c17-14-10-19-16(20-12-4-1-3-11(18)9-12)21-15(14)7-6-13-5-2-8-22-13;/h1,3-4,9-10,13H,2,5-8H2,(H,19,20,21);1H.
What are the key properties of 5-bromo-N-(3-fluorophenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine;hydrochloride?
5-bromo-N-(3-fluorophenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine;hydrochloride has a molecular weight of 402.70 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-fluorophenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 161097410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).