N-(4-tert-butylphenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C26H30F3N5O — CID 24784166

IUPACN-(4-tert-butylphenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCOCc1nc2c(c(Nc3ccc(C(C)(C)C)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C26H30F3N5O/c1-25(2,3)17-7-9-18(10-8-17)31-23-19-11-14-34(15-12-21(19)32-22(33-23)16-35-4)24-20(26(27,28)29)6-5-13-30-24/h5-10,13H,11-12,14-16H2,1-4H3,(H,31,32,33)
InChIKeyURKVVTKWUDGZHO-UHFFFAOYSA-N
MW485.55 g/mol
LogP5.68
Rot. Bonds5

About N-(4-tert-butylphenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

N-(4-tert-butylphenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 24784166) has the molecular formula C26H30F3N5O and a molecular weight of 485.55 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID24784166
Molecular FormulaC26H30F3N5O
Molecular Weight485.55 g/mol
Exact Mass485.24
IUPAC NameN-(4-tert-butylphenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCOCc1nc2c(c(Nc3ccc(C(C)(C)C)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C26H30F3N5O/c1-25(2,3)17-7-9-18(10-8-17)31-23-19-11-14-34(15-12-21(19)32-22(33-23)16-35-4)24-20(26(27,28)29)6-5-13-30-24/h5-10,13H,11-12,14-16H2,1-4H3,(H,31,32,33)
InChIKeyURKVVTKWUDGZHO-UHFFFAOYSA-N
XLogP5.68
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-(4-tert-butylphenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 24784166) is N-(4-tert-butylphenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is COCc1nc2c(c(Nc3ccc(C(C)(C)C)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2.
What is the InChIKey of N-(4-tert-butylphenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is URKVVTKWUDGZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O/c1-25(2,3)17-7-9-18(10-8-17)31-23-19-11-14-34(15-12-21(19)32-22(33-23)16-35-4)24-20(26(27,28)29)6-5-13-30-24/h5-10,13H,11-12,14-16H2,1-4H3,(H,31,32,33).
What are the key properties of N-(4-tert-butylphenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
N-(4-tert-butylphenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 485.55 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 24784166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).