N-[(1R,3S)-3-(5-bromo-1-methylbenzimidazol-2-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine

C19H19BrF3N5 — CID 168827376

IUPACN-[(1R,3S)-3-(5-bromo-1-methylbenzimidazol-2-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCn1c([C@H]2CCC[C@@H](Nc3ncc(C(F)(F)F)cn3)C2)nc2cc(Br)ccc21
InChIInChI=1S/C19H19BrF3N5/c1-28-16-6-5-13(20)8-15(16)27-17(28)11-3-2-4-14(7-11)26-18-24-9-12(10-25-18)19(21,22)23/h5-6,8-11,14H,2-4,7H2,1H3,(H,24,25,26)/t11-,14+/m0/s1
InChIKeyAWVVPINQTJIFCZ-SMDDNHRTSA-N
MW454.29 g/mol
LogP5.28
Rot. Bonds3

About N-[(1R,3S)-3-(5-bromo-1-methylbenzimidazol-2-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine

N-[(1R,3S)-3-(5-bromo-1-methylbenzimidazol-2-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 168827376) has the molecular formula C19H19BrF3N5 and a molecular weight of 454.29 g/mol. Its IUPAC name is N-[(1R,3S)-3-(5-bromo-1-methylbenzimidazol-2-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1R,3S)-3-(5-bromo-1-methylbenzimidazol-2-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID168827376
Molecular FormulaC19H19BrF3N5
Molecular Weight454.29 g/mol
Exact Mass453.08
IUPAC NameN-[(1R,3S)-3-(5-bromo-1-methylbenzimidazol-2-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCn1c([C@H]2CCC[C@@H](Nc3ncc(C(F)(F)F)cn3)C2)nc2cc(Br)ccc21
InChIInChI=1S/C19H19BrF3N5/c1-28-16-6-5-13(20)8-15(16)27-17(28)11-3-2-4-14(7-11)26-18-24-9-12(10-25-18)19(21,22)23/h5-6,8-11,14H,2-4,7H2,1H3,(H,24,25,26)/t11-,14+/m0/s1
InChIKeyAWVVPINQTJIFCZ-SMDDNHRTSA-N
XLogP5.28
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.29
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-(5-bromo-1-methylbenzimidazol-2-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(1R,3S)-3-(5-bromo-1-methylbenzimidazol-2-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 168827376) is N-[(1R,3S)-3-(5-bromo-1-methylbenzimidazol-2-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(1R,3S)-3-(5-bromo-1-methylbenzimidazol-2-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(1R,3S)-3-(5-bromo-1-methylbenzimidazol-2-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine is Cn1c([C@H]2CCC[C@@H](Nc3ncc(C(F)(F)F)cn3)C2)nc2cc(Br)ccc21.
What is the InChIKey of N-[(1R,3S)-3-(5-bromo-1-methylbenzimidazol-2-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is AWVVPINQTJIFCZ-SMDDNHRTSA-N. The full InChI is InChI=1S/C19H19BrF3N5/c1-28-16-6-5-13(20)8-15(16)27-17(28)11-3-2-4-14(7-11)26-18-24-9-12(10-25-18)19(21,22)23/h5-6,8-11,14H,2-4,7H2,1H3,(H,24,25,26)/t11-,14+/m0/s1.
What are the key properties of N-[(1R,3S)-3-(5-bromo-1-methylbenzimidazol-2-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine?
N-[(1R,3S)-3-(5-bromo-1-methylbenzimidazol-2-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 454.29 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-(5-bromo-1-methylbenzimidazol-2-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 168827376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).