About N-(3-chloro-4-methoxyphenyl)-2-(2-methylbenzimidazol-1-yl)pyrimidin-4-amine;2-(2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
N-(3-chloro-4-methoxyphenyl)-2-(2-methylbenzimidazol-1-yl)pyrimidin-4-amine;2-(2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine (PubChem CID 159398192) has the molecular formula C38H30ClF3N10O
and a molecular weight of 735.17 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-(2-methylbenzimidazol-1-yl)pyrimidin-4-amine;2-(2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine.
Molecular Properties
| Compound Name | N-(3-chloro-4-methoxyphenyl)-2-(2-methylbenzimidazol-1-yl)pyrimidin-4-amine;2-(2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine |
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| PubChem CID | 159398192 |
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| Molecular Formula | C38H30ClF3N10O |
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| Molecular Weight | 735.17 g/mol |
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| Exact Mass | 734.22 |
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| IUPAC Name | N-(3-chloro-4-methoxyphenyl)-2-(2-methylbenzimidazol-1-yl)pyrimidin-4-amine;2-(2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine |
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| SMILES | COc1ccc(Nc2ccnc(-n3c(C)nc4ccccc43)n2)cc1Cl.Cc1nc2ccccc2n1-c1nccc(Nc2ccc(C(F)(F)F)cc2)n1 |
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| InChI | InChI=1S/C19H16ClN5O.C19H14F3N5/c1-12-22-15-5-3-4-6-16(15)25(12)19-21-10-9-18(24-19)23-13-7-8-17(26-2)14(20)11-13;1-12-24-15-4-2-3-5-16(15)27(12)18-23-11-10-17(26-18)25-14-8-6-13(7-9-14)19(20,21)22/h3-11H,1-2H3,(H,21,23,24);2-11H,1H3,(H,23,25,26) |
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| InChIKey | LMZQQXWOYYKCHN-UHFFFAOYSA-N |
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| XLogP | 9.42 |
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| TPSA | 120.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 735.17 |
| LogP ≤ 5 | 9.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Analyze N-(3-chloro-4-methoxyphenyl)-2-(2-methylbenzimidazol-1-yl)pyrimidin-4-amine;2-(2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-(2-methylbenzimidazol-1-yl)pyrimidin-4-amine;2-(2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-(2-methylbenzimidazol-1-yl)pyrimidin-4-amine;2-(2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine (CID 159398192) is N-(3-chloro-4-methoxyphenyl)-2-(2-methylbenzimidazol-1-yl)pyrimidin-4-amine;2-(2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-(2-methylbenzimidazol-1-yl)pyrimidin-4-amine;2-(2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-(2-methylbenzimidazol-1-yl)pyrimidin-4-amine;2-(2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine is COc1ccc(Nc2ccnc(-n3c(C)nc4ccccc43)n2)cc1Cl.Cc1nc2ccccc2n1-c1nccc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-(2-methylbenzimidazol-1-yl)pyrimidin-4-amine;2-(2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The InChIKey is LMZQQXWOYYKCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O.C19H14F3N5/c1-12-22-15-5-3-4-6-16(15)25(12)19-21-10-9-18(24-19)23-13-7-8-17(26-2)14(20)11-13;1-12-24-15-4-2-3-5-16(15)27(12)18-23-11-10-17(26-18)25-14-8-6-13(7-9-14)19(20,21)22/h3-11H,1-2H3,(H,21,23,24);2-11H,1H3,(H,23,25,26).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-(2-methylbenzimidazol-1-yl)pyrimidin-4-amine;2-(2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
N-(3-chloro-4-methoxyphenyl)-2-(2-methylbenzimidazol-1-yl)pyrimidin-4-amine;2-(2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine has a molecular weight of 735.17 g/mol, XLogP of 9.42, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-(2-methylbenzimidazol-1-yl)pyrimidin-4-amine;2-(2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 159398192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).