N-[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine

C22H16F2N6S — CID 90467115

IUPACN-[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine
SMILESCc1cc2[nH]c(-c3cccc(C(F)F)c3)nc2cc1Nc1nc(-c2cncnc2)cs1
InChIInChI=1S/C22H16F2N6S/c1-12-5-17-18(28-21(27-17)14-4-2-3-13(6-14)20(23)24)7-16(12)29-22-30-19(10-31-22)15-8-25-11-26-9-15/h2-11,20H,1H3,(H,27,28)(H,29,30)
InChIKeyGREMDUBQJKSXED-UHFFFAOYSA-N
MW434.48 g/mol
LogP6.13
Rot. Bonds5

About N-[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine

N-[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine (PubChem CID 90467115) has the molecular formula C22H16F2N6S and a molecular weight of 434.48 g/mol. Its IUPAC name is N-[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine
PubChem CID90467115
Molecular FormulaC22H16F2N6S
Molecular Weight434.48 g/mol
Exact Mass434.11
IUPAC NameN-[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine
SMILESCc1cc2[nH]c(-c3cccc(C(F)F)c3)nc2cc1Nc1nc(-c2cncnc2)cs1
InChIInChI=1S/C22H16F2N6S/c1-12-5-17-18(28-21(27-17)14-4-2-3-13(6-14)20(23)24)7-16(12)29-22-30-19(10-31-22)15-8-25-11-26-9-15/h2-11,20H,1H3,(H,27,28)(H,29,30)
InChIKeyGREMDUBQJKSXED-UHFFFAOYSA-N
XLogP6.13
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.48
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine (CID 90467115) is N-[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine is Cc1cc2[nH]c(-c3cccc(C(F)F)c3)nc2cc1Nc1nc(-c2cncnc2)cs1.
What is the InChIKey of N-[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine?
The InChIKey is GREMDUBQJKSXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N6S/c1-12-5-17-18(28-21(27-17)14-4-2-3-13(6-14)20(23)24)7-16(12)29-22-30-19(10-31-22)15-8-25-11-26-9-15/h2-11,20H,1H3,(H,27,28)(H,29,30).
What are the key properties of N-[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine?
N-[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine has a molecular weight of 434.48 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 90467115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).