N-[(1S)-1-(3-bromophenyl)ethyl]-2-methyl-6-(3-methyl-1-benzothiophen-5-yl)pyrimidin-4-amine

C22H20BrN3S — CID 127035051

IUPACN-[(1S)-1-(3-bromophenyl)ethyl]-2-methyl-6-(3-methyl-1-benzothiophen-5-yl)pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(Br)c2)cc(-c2ccc3scc(C)c3c2)n1
InChIInChI=1S/C22H20BrN3S/c1-13-12-27-21-8-7-17(10-19(13)21)20-11-22(26-15(3)25-20)24-14(2)16-5-4-6-18(23)9-16/h4-12,14H,1-3H3,(H,24,25,26)/t14-/m0/s1
InChIKeyFZNXRZAOKZVOQV-AWEZNQCLSA-N
MW438.39 g/mol
LogP6.91
Rot. Bonds4

About N-[(1S)-1-(3-bromophenyl)ethyl]-2-methyl-6-(3-methyl-1-benzothiophen-5-yl)pyrimidin-4-amine

N-[(1S)-1-(3-bromophenyl)ethyl]-2-methyl-6-(3-methyl-1-benzothiophen-5-yl)pyrimidin-4-amine (PubChem CID 127035051) has the molecular formula C22H20BrN3S and a molecular weight of 438.39 g/mol. Its IUPAC name is N-[(1S)-1-(3-bromophenyl)ethyl]-2-methyl-6-(3-methyl-1-benzothiophen-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-(3-bromophenyl)ethyl]-2-methyl-6-(3-methyl-1-benzothiophen-5-yl)pyrimidin-4-amine
PubChem CID127035051
Molecular FormulaC22H20BrN3S
Molecular Weight438.39 g/mol
Exact Mass437.06
IUPAC NameN-[(1S)-1-(3-bromophenyl)ethyl]-2-methyl-6-(3-methyl-1-benzothiophen-5-yl)pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(Br)c2)cc(-c2ccc3scc(C)c3c2)n1
InChIInChI=1S/C22H20BrN3S/c1-13-12-27-21-8-7-17(10-19(13)21)20-11-22(26-15(3)25-20)24-14(2)16-5-4-6-18(23)9-16/h4-12,14H,1-3H3,(H,24,25,26)/t14-/m0/s1
InChIKeyFZNXRZAOKZVOQV-AWEZNQCLSA-N
XLogP6.91
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.39
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-2-methyl-6-(3-methyl-1-benzothiophen-5-yl)pyrimidin-4-amine?
The IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-2-methyl-6-(3-methyl-1-benzothiophen-5-yl)pyrimidin-4-amine (CID 127035051) is N-[(1S)-1-(3-bromophenyl)ethyl]-2-methyl-6-(3-methyl-1-benzothiophen-5-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[(1S)-1-(3-bromophenyl)ethyl]-2-methyl-6-(3-methyl-1-benzothiophen-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-[(1S)-1-(3-bromophenyl)ethyl]-2-methyl-6-(3-methyl-1-benzothiophen-5-yl)pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(Br)c2)cc(-c2ccc3scc(C)c3c2)n1.
What is the InChIKey of N-[(1S)-1-(3-bromophenyl)ethyl]-2-methyl-6-(3-methyl-1-benzothiophen-5-yl)pyrimidin-4-amine?
The InChIKey is FZNXRZAOKZVOQV-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20BrN3S/c1-13-12-27-21-8-7-17(10-19(13)21)20-11-22(26-15(3)25-20)24-14(2)16-5-4-6-18(23)9-16/h4-12,14H,1-3H3,(H,24,25,26)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(3-bromophenyl)ethyl]-2-methyl-6-(3-methyl-1-benzothiophen-5-yl)pyrimidin-4-amine?
N-[(1S)-1-(3-bromophenyl)ethyl]-2-methyl-6-(3-methyl-1-benzothiophen-5-yl)pyrimidin-4-amine has a molecular weight of 438.39 g/mol, XLogP of 6.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-bromophenyl)ethyl]-2-methyl-6-(3-methyl-1-benzothiophen-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 127035051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).