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ATEMESBVLIBXCI-UHFFFAOYSA-N

C38H29F7N12 — CID 154975212

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1.Cc1nc2ccccc2n1-c1nc(N)cc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H14F4N6.C19H15F3N6/c1-10-25-13-4-2-3-5-14(13)29(10)18-27-16(24)15(20)17(28-18)26-12-8-6-11(7-9-12)19(21,22)23;1-11-24-14-4-2-3-5-15(14)28(11)18-26-16(23)10-17(27-18)25-13-8-6-12(7-9-13)19(20,21)22/h2-9H,1H3,(H3,24,26,27,28);2-10H,1H3,(H3,23,25,26,27)
InChIKeyATEMESBVLIBXCI-UHFFFAOYSA-N
MW786.72 g/mol
LogP9.08
Rot. Bonds6

About ATEMESBVLIBXCI-UHFFFAOYSA-N

ATEMESBVLIBXCI-UHFFFAOYSA-N (PubChem CID 154975212) has the molecular formula C38H29F7N12 and a molecular weight of 786.72 g/mol. Its IUPAC name is 5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound NameATEMESBVLIBXCI-UHFFFAOYSA-N
PubChem CID154975212
Molecular FormulaC38H29F7N12
Molecular Weight786.72 g/mol
Exact Mass786.25
IUPAC Name5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1.Cc1nc2ccccc2n1-c1nc(N)cc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H14F4N6.C19H15F3N6/c1-10-25-13-4-2-3-5-14(13)29(10)18-27-16(24)15(20)17(28-18)26-12-8-6-11(7-9-12)19(21,22)23;1-11-24-14-4-2-3-5-15(14)28(11)18-26-16(23)10-17(27-18)25-13-8-6-12(7-9-13)19(20,21)22/h2-9H,1H3,(H3,24,26,27,28);2-10H,1H3,(H3,23,25,26,27)
InChIKeyATEMESBVLIBXCI-UHFFFAOYSA-N
XLogP9.08
TPSA163.30 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.72
LogP ≤ 59.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of ATEMESBVLIBXCI-UHFFFAOYSA-N?
The IUPAC name of ATEMESBVLIBXCI-UHFFFAOYSA-N (CID 154975212) is 5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for ATEMESBVLIBXCI-UHFFFAOYSA-N?
The canonical SMILES for ATEMESBVLIBXCI-UHFFFAOYSA-N is Cc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1.Cc1nc2ccccc2n1-c1nc(N)cc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of ATEMESBVLIBXCI-UHFFFAOYSA-N?
The InChIKey is ATEMESBVLIBXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N6.C19H15F3N6/c1-10-25-13-4-2-3-5-14(13)29(10)18-27-16(24)15(20)17(28-18)26-12-8-6-11(7-9-12)19(21,22)23;1-11-24-14-4-2-3-5-15(14)28(11)18-26-16(23)10-17(27-18)25-13-8-6-12(7-9-13)19(20,21)22/h2-9H,1H3,(H3,24,26,27,28);2-10H,1H3,(H3,23,25,26,27).
What are the key properties of ATEMESBVLIBXCI-UHFFFAOYSA-N?
ATEMESBVLIBXCI-UHFFFAOYSA-N has a molecular weight of 786.72 g/mol, XLogP of 9.08, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ATEMESBVLIBXCI-UHFFFAOYSA-N is sourced from PubChem (CID 154975212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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