5,6-dimethyl-2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

C29H29F3N4O2 — CID 71604299

IUPAC5,6-dimethyl-2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCc1nc(-c2ccccc2C(C)C)nc(NCc2ccc(-c3cccnc3)cc2)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28N4.C2HF3O2/c1-18(2)24-9-5-6-10-25(24)27-30-20(4)19(3)26(31-27)29-16-21-11-13-22(14-12-21)23-8-7-15-28-17-23;3-2(4,5)1(6)7/h5-15,17-18H,16H2,1-4H3,(H,29,30,31);(H,6,7)
InChIKeyUFDZPXGIKRXKAH-UHFFFAOYSA-N
MW522.57 g/mol
LogP7.19
Rot. Bonds6

About 5,6-dimethyl-2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

5,6-dimethyl-2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 71604299) has the molecular formula C29H29F3N4O2 and a molecular weight of 522.57 g/mol. Its IUPAC name is 5,6-dimethyl-2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5,6-dimethyl-2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID71604299
Molecular FormulaC29H29F3N4O2
Molecular Weight522.57 g/mol
Exact Mass522.22
IUPAC Name5,6-dimethyl-2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCc1nc(-c2ccccc2C(C)C)nc(NCc2ccc(-c3cccnc3)cc2)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28N4.C2HF3O2/c1-18(2)24-9-5-6-10-25(24)27-30-20(4)19(3)26(31-27)29-16-21-11-13-22(14-12-21)23-8-7-15-28-17-23;3-2(4,5)1(6)7/h5-15,17-18H,16H2,1-4H3,(H,29,30,31);(H,6,7)
InChIKeyUFDZPXGIKRXKAH-UHFFFAOYSA-N
XLogP7.19
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5,6-dimethyl-2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 71604299) is 5,6-dimethyl-2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5,6-dimethyl-2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5,6-dimethyl-2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is Cc1nc(-c2ccccc2C(C)C)nc(NCc2ccc(-c3cccnc3)cc2)c1C.O=C(O)C(F)(F)F.
What is the InChIKey of 5,6-dimethyl-2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is UFDZPXGIKRXKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4.C2HF3O2/c1-18(2)24-9-5-6-10-25(24)27-30-20(4)19(3)26(31-27)29-16-21-11-13-22(14-12-21)23-8-7-15-28-17-23;3-2(4,5)1(6)7/h5-15,17-18H,16H2,1-4H3,(H,29,30,31);(H,6,7).
What are the key properties of 5,6-dimethyl-2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
5,6-dimethyl-2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 522.57 g/mol, XLogP of 7.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71604299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).