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

C20H17ClF3N5 — CID 24783400

IUPAC7-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESFC(F)(F)c1ccc(Nc2ncnc3c2CCN(c2ncccc2Cl)CC3)cc1
InChIInChI=1S/C20H17ClF3N5/c21-16-2-1-9-25-19(16)29-10-7-15-17(8-11-29)26-12-27-18(15)28-14-5-3-13(4-6-14)20(22,23)24/h1-6,9,12H,7-8,10-11H2,(H,26,27,28)
InChIKeyBHSLYPQDMMBFGB-UHFFFAOYSA-N
MW419.84 g/mol
LogP4.89
Rot. Bonds3

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

7-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 24783400) has the molecular formula C20H17ClF3N5 and a molecular weight of 419.84 g/mol. Its IUPAC name is 7-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name7-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID24783400
Molecular FormulaC20H17ClF3N5
Molecular Weight419.84 g/mol
Exact Mass419.11
IUPAC Name7-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESFC(F)(F)c1ccc(Nc2ncnc3c2CCN(c2ncccc2Cl)CC3)cc1
InChIInChI=1S/C20H17ClF3N5/c21-16-2-1-9-25-19(16)29-10-7-15-17(8-11-29)26-12-27-18(15)28-14-5-3-13(4-6-14)20(22,23)24/h1-6,9,12H,7-8,10-11H2,(H,26,27,28)
InChIKeyBHSLYPQDMMBFGB-UHFFFAOYSA-N
XLogP4.89
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 7-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 24783400) is 7-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 7-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 7-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is FC(F)(F)c1ccc(Nc2ncnc3c2CCN(c2ncccc2Cl)CC3)cc1.
What is the InChIKey of 7-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is BHSLYPQDMMBFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5/c21-16-2-1-9-25-19(16)29-10-7-15-17(8-11-29)26-12-27-18(15)28-14-5-3-13(4-6-14)20(22,23)24/h1-6,9,12H,7-8,10-11H2,(H,26,27,28).
What are the key properties of 7-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
7-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 419.84 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 24783400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).