4-N-(4-tert-butylphenyl)-2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

C28H35F3N6O — CID 58972598

IUPAC4-N-(4-tert-butylphenyl)-2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESCOCCN(C)c1nc2c(c(Nc3ccc(C(C)(C)C)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C28H35F3N6O/c1-27(2,3)19-8-10-20(11-9-19)33-24-21-12-15-37(25-22(28(29,30)31)7-6-14-32-25)16-13-23(21)34-26(35-24)36(4)17-18-38-5/h6-11,14H,12-13,15-18H2,1-5H3,(H,33,34,35)
InChIKeySMUOBGZHPRFINI-UHFFFAOYSA-N
MW528.62 g/mol
LogP5.62
Rot. Bonds7

About 4-N-(4-tert-butylphenyl)-2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

4-N-(4-tert-butylphenyl)-2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 58972598) has the molecular formula C28H35F3N6O and a molecular weight of 528.62 g/mol. Its IUPAC name is 4-N-(4-tert-butylphenyl)-2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-tert-butylphenyl)-2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
PubChem CID58972598
Molecular FormulaC28H35F3N6O
Molecular Weight528.62 g/mol
Exact Mass528.28
IUPAC Name4-N-(4-tert-butylphenyl)-2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESCOCCN(C)c1nc2c(c(Nc3ccc(C(C)(C)C)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C28H35F3N6O/c1-27(2,3)19-8-10-20(11-9-19)33-24-21-12-15-37(25-22(28(29,30)31)7-6-14-32-25)16-13-23(21)34-26(35-24)36(4)17-18-38-5/h6-11,14H,12-13,15-18H2,1-5H3,(H,33,34,35)
InChIKeySMUOBGZHPRFINI-UHFFFAOYSA-N
XLogP5.62
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-N-(4-tert-butylphenyl)-2-N-(2-methoxyethyl)-2-N-methyl-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-tert-butylphenyl)-2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 4-N-(4-tert-butylphenyl)-2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (CID 58972598) is 4-N-(4-tert-butylphenyl)-2-N-(2-methoxyethyl)-2-N-methyl-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-tert-butylphenyl)-2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 4-N-(4-tert-butylphenyl)-2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is COCCN(C)c1nc2c(c(Nc3ccc(C(C)(C)C)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2.
What is the InChIKey of 4-N-(4-tert-butylphenyl)-2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is SMUOBGZHPRFINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N6O/c1-27(2,3)19-8-10-20(11-9-19)33-24-21-12-15-37(25-22(28(29,30)31)7-6-14-32-25)16-13-23(21)34-26(35-24)36(4)17-18-38-5/h6-11,14H,12-13,15-18H2,1-5H3,(H,33,34,35).
What are the key properties of 4-N-(4-tert-butylphenyl)-2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
4-N-(4-tert-butylphenyl)-2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 528.62 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-tert-butylphenyl)-2-N-(2-methoxyethyl)-2-N-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 58972598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).