1-(5-chloro-6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane

C21H19Cl2F3N6 — CID 2796222

IUPAC1-(5-chloro-6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
SMILESCc1nc(-c2cccnc2)nc(N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1Cl
InChIInChI=1S/C21H19Cl2F3N6/c1-13-17(23)20(30-18(29-13)14-4-2-5-27-11-14)32-7-3-6-31(8-9-32)19-16(22)10-15(12-28-19)21(24,25)26/h2,4-5,10-12H,3,6-9H2,1H3
InChIKeyNXVUKJYRJVWXRO-UHFFFAOYSA-N
MW483.33 g/mol
LogP5.28
Rot. Bonds3

About 1-(5-chloro-6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane

1-(5-chloro-6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane (PubChem CID 2796222) has the molecular formula C21H19Cl2F3N6 and a molecular weight of 483.33 g/mol. Its IUPAC name is 1-(5-chloro-6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(5-chloro-6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
PubChem CID2796222
Molecular FormulaC21H19Cl2F3N6
Molecular Weight483.33 g/mol
Exact Mass482.10
IUPAC Name1-(5-chloro-6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
SMILESCc1nc(-c2cccnc2)nc(N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1Cl
InChIInChI=1S/C21H19Cl2F3N6/c1-13-17(23)20(30-18(29-13)14-4-2-5-27-11-14)32-7-3-6-31(8-9-32)19-16(22)10-15(12-28-19)21(24,25)26/h2,4-5,10-12H,3,6-9H2,1H3
InChIKeyNXVUKJYRJVWXRO-UHFFFAOYSA-N
XLogP5.28
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.33
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The IUPAC name of 1-(5-chloro-6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane (CID 2796222) is 1-(5-chloro-6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane.
What is the SMILES notation for 1-(5-chloro-6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The canonical SMILES for 1-(5-chloro-6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane is Cc1nc(-c2cccnc2)nc(N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1Cl.
What is the InChIKey of 1-(5-chloro-6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The InChIKey is NXVUKJYRJVWXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N6/c1-13-17(23)20(30-18(29-13)14-4-2-5-27-11-14)32-7-3-6-31(8-9-32)19-16(22)10-15(12-28-19)21(24,25)26/h2,4-5,10-12H,3,6-9H2,1H3.
What are the key properties of 1-(5-chloro-6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
1-(5-chloro-6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane has a molecular weight of 483.33 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane is sourced from PubChem (CID 2796222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).