N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylpyrimidin-5-amine

C15H11Br2N3S — CID 102833111

IUPACN-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylpyrimidin-5-amine
SMILESBrc1cc(CNc2cnc(-c3ccccc3)nc2)sc1Br
InChIInChI=1S/C15H11Br2N3S/c16-13-6-12(21-14(13)17)9-18-11-7-19-15(20-8-11)10-4-2-1-3-5-10/h1-8,18H,9H2
InChIKeyXACRIKHLMFDZKI-UHFFFAOYSA-N
MW425.15 g/mol
LogP5.34
Rot. Bonds4

About N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylpyrimidin-5-amine

N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylpyrimidin-5-amine (PubChem CID 102833111) has the molecular formula C15H11Br2N3S and a molecular weight of 425.15 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylpyrimidin-5-amine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylpyrimidin-5-amine
PubChem CID102833111
Molecular FormulaC15H11Br2N3S
Molecular Weight425.15 g/mol
Exact Mass422.90
IUPAC NameN-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylpyrimidin-5-amine
SMILESBrc1cc(CNc2cnc(-c3ccccc3)nc2)sc1Br
InChIInChI=1S/C15H11Br2N3S/c16-13-6-12(21-14(13)17)9-18-11-7-19-15(20-8-11)10-4-2-1-3-5-10/h1-8,18H,9H2
InChIKeyXACRIKHLMFDZKI-UHFFFAOYSA-N
XLogP5.34
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.15
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dichloro-N-[(4,5-dibromothiophen-2-yl)methyl]aniline
CID 102830389
N-[(4,5-dibromothiophen-2-yl)methyl]-5-methylpyridin-3-amine
CID 107584921
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-phenylaniline
CID 102832866
N-[(4,5-dibromothiophen-2-yl)methyl]-3-(1-methyltetrazol-5-yl)aniline
CID 102832323
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]aniline
CID 102829948
N-[(4,5-dibromothiophen-2-yl)methyl]-3-ethynylaniline
CID 102829922
N-[(4,5-dibromothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline
CID 102833743
N-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylaniline
CID 102830609
3-[(4,5-dibromothiophen-2-yl)methylamino]-N,N-dimethylbenzamide
CID 102833214
N-[(4,5-dibromothiophen-2-yl)methyl]-3-pyrazol-1-ylaniline
CID 102833729
N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylethanamine
CID 102830487
N-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dimethoxyaniline
CID 102830299

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylpyrimidin-5-amine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylpyrimidin-5-amine (CID 102833111) is N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylpyrimidin-5-amine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylpyrimidin-5-amine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylpyrimidin-5-amine is Brc1cc(CNc2cnc(-c3ccccc3)nc2)sc1Br.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylpyrimidin-5-amine?
The InChIKey is XACRIKHLMFDZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2N3S/c16-13-6-12(21-14(13)17)9-18-11-7-19-15(20-8-11)10-4-2-1-3-5-10/h1-8,18H,9H2.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylpyrimidin-5-amine?
N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylpyrimidin-5-amine has a molecular weight of 425.15 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylpyrimidin-5-amine is sourced from PubChem (CID 102833111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).