N-[1-(4-bromophenyl)ethyl]-5-chloro-2-methoxypyrimidin-4-amine

C13H13BrClN3O — CID 80758542

IUPACN-[1-(4-bromophenyl)ethyl]-5-chloro-2-methoxypyrimidin-4-amine
SMILESCOc1ncc(Cl)c(NC(C)c2ccc(Br)cc2)n1
InChIInChI=1S/C13H13BrClN3O/c1-8(9-3-5-10(14)6-4-9)17-12-11(15)7-16-13(18-12)19-2/h3-8H,1-2H3,(H,16,17,18)
InChIKeyKJVUDEHIFVKANK-UHFFFAOYSA-N
MW342.62 g/mol
LogP4.07
Rot. Bonds4

About N-[1-(4-bromophenyl)ethyl]-5-chloro-2-methoxypyrimidin-4-amine

N-[1-(4-bromophenyl)ethyl]-5-chloro-2-methoxypyrimidin-4-amine (PubChem CID 80758542) has the molecular formula C13H13BrClN3O and a molecular weight of 342.62 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-5-chloro-2-methoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-5-chloro-2-methoxypyrimidin-4-amine
PubChem CID80758542
Molecular FormulaC13H13BrClN3O
Molecular Weight342.62 g/mol
Exact Mass340.99
IUPAC NameN-[1-(4-bromophenyl)ethyl]-5-chloro-2-methoxypyrimidin-4-amine
SMILESCOc1ncc(Cl)c(NC(C)c2ccc(Br)cc2)n1
InChIInChI=1S/C13H13BrClN3O/c1-8(9-3-5-10(14)6-4-9)17-12-11(15)7-16-13(18-12)19-2/h3-8H,1-2H3,(H,16,17,18)
InChIKeyKJVUDEHIFVKANK-UHFFFAOYSA-N
XLogP4.07
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.62
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dichloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 162343021
5-chloro-2-methoxy-N-[(1R)-1-(2-methylphenyl)ethyl]pyrimidin-4-amine
CID 96542363
5-bromo-3-chloro-N-[1-(4-methoxyphenyl)ethyl]pyridin-2-amine
CID 103582571
2-N-(5-chloro-2-methoxypyrimidin-4-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 82938019
3-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-1-phenylbutan-2-ol
CID 133400269
2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-N-methylpropanamide
CID 80758540
5-chloro-2-methoxy-N-pent-1-yn-3-ylpyrimidin-4-amine
CID 106231241
N-[(1S)-1-(4-bromophenyl)ethyl]-6-chloropyrazin-2-amine
CID 58934266
3,5-dichloro-N-[1-(4-methoxyphenyl)ethyl]pyridin-2-amine
CID 66244496
5-chloro-N-(1-chloro-3-methoxypropan-2-yl)-2-methoxypyrimidin-4-amine
CID 106181795
2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-N,3-dimethylbutanamide
CID 133394626
5-chloro-2-methoxy-N-(1-thiophen-2-ylpropan-2-yl)pyrimidin-4-amine
CID 80757935

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-5-chloro-2-methoxypyrimidin-4-amine?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-5-chloro-2-methoxypyrimidin-4-amine (CID 80758542) is N-[1-(4-bromophenyl)ethyl]-5-chloro-2-methoxypyrimidin-4-amine.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-5-chloro-2-methoxypyrimidin-4-amine?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-5-chloro-2-methoxypyrimidin-4-amine is COc1ncc(Cl)c(NC(C)c2ccc(Br)cc2)n1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-5-chloro-2-methoxypyrimidin-4-amine?
The InChIKey is KJVUDEHIFVKANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3O/c1-8(9-3-5-10(14)6-4-9)17-12-11(15)7-16-13(18-12)19-2/h3-8H,1-2H3,(H,16,17,18).
What are the key properties of N-[1-(4-bromophenyl)ethyl]-5-chloro-2-methoxypyrimidin-4-amine?
N-[1-(4-bromophenyl)ethyl]-5-chloro-2-methoxypyrimidin-4-amine has a molecular weight of 342.62 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethyl]-5-chloro-2-methoxypyrimidin-4-amine is sourced from PubChem (CID 80758542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).