4-N-(4-methoxyphenyl)-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

C23H25F3N6O — CID 58972755

IUPAC4-N-(4-methoxyphenyl)-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESCOc1ccc(Nc2nc(N(C)C)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIInChI=1S/C23H25F3N6O/c1-31(2)22-29-19-11-14-32(21-18(23(24,25)26)5-4-12-27-21)13-10-17(19)20(30-22)28-15-6-8-16(33-3)9-7-15/h4-9,12H,10-11,13-14H2,1-3H3,(H,28,29,30)
InChIKeyDNZPWQBMABBTKK-UHFFFAOYSA-N
MW458.49 g/mol
LogP4.31
Rot. Bonds5

About 4-N-(4-methoxyphenyl)-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

4-N-(4-methoxyphenyl)-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 58972755) has the molecular formula C23H25F3N6O and a molecular weight of 458.49 g/mol. Its IUPAC name is 4-N-(4-methoxyphenyl)-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-methoxyphenyl)-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
PubChem CID58972755
Molecular FormulaC23H25F3N6O
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC Name4-N-(4-methoxyphenyl)-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESCOc1ccc(Nc2nc(N(C)C)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIInChI=1S/C23H25F3N6O/c1-31(2)22-29-19-11-14-32(21-18(23(24,25)26)5-4-12-27-21)13-10-17(19)20(30-22)28-15-6-8-16(33-3)9-7-15/h4-9,12H,10-11,13-14H2,1-3H3,(H,28,29,30)
InChIKeyDNZPWQBMABBTKK-UHFFFAOYSA-N
XLogP4.31
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-N-(4-methoxyphenyl)-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-methoxyphenyl)-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 4-N-(4-methoxyphenyl)-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (CID 58972755) is 4-N-(4-methoxyphenyl)-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 4-N-(4-methoxyphenyl)-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 4-N-(4-methoxyphenyl)-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is COc1ccc(Nc2nc(N(C)C)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1.
What is the InChIKey of 4-N-(4-methoxyphenyl)-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is DNZPWQBMABBTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O/c1-31(2)22-29-19-11-14-32(21-18(23(24,25)26)5-4-12-27-21)13-10-17(19)20(30-22)28-15-6-8-16(33-3)9-7-15/h4-9,12H,10-11,13-14H2,1-3H3,(H,28,29,30).
What are the key properties of 4-N-(4-methoxyphenyl)-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
4-N-(4-methoxyphenyl)-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 458.49 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-methoxyphenyl)-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 58972755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).