7-(5-methylpyrimidin-2-yl)-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

C20H19F3N6O2 — CID 155863297

IUPAC7-(5-methylpyrimidin-2-yl)-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCc3ncnc(-c4cccnc4)c3CC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18N6.C2HF3O2/c1-13-9-20-18(21-10-13)24-7-4-15-16(5-8-24)22-12-23-17(15)14-3-2-6-19-11-14;3-2(4,5)1(6)7/h2-3,6,9-12H,4-5,7-8H2,1H3;(H,6,7)
InChIKeyNYBLPGMBHBEJIK-UHFFFAOYSA-N
MW432.41 g/mol
LogP2.88
Rot. Bonds2

About 7-(5-methylpyrimidin-2-yl)-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

7-(5-methylpyrimidin-2-yl)-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (PubChem CID 155863297) has the molecular formula C20H19F3N6O2 and a molecular weight of 432.41 g/mol. Its IUPAC name is 7-(5-methylpyrimidin-2-yl)-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(5-methylpyrimidin-2-yl)-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
PubChem CID155863297
Molecular FormulaC20H19F3N6O2
Molecular Weight432.41 g/mol
Exact Mass432.15
IUPAC Name7-(5-methylpyrimidin-2-yl)-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCc3ncnc(-c4cccnc4)c3CC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18N6.C2HF3O2/c1-13-9-20-18(21-10-13)24-7-4-15-16(5-8-24)22-12-23-17(15)14-3-2-6-19-11-14;3-2(4,5)1(6)7/h2-3,6,9-12H,4-5,7-8H2,1H3;(H,6,7)
InChIKeyNYBLPGMBHBEJIK-UHFFFAOYSA-N
XLogP2.88
TPSA104.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4-methylphenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 97462065
4-(4-fluorophenyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 155840645
(4-fluorophenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 97462066
(5-methyl-1,2-oxazol-4-yl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 97404823
N-cyclopropyl-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
CID 97413494
(3-chloro-2-methylphenyl)-(4-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 131696916
2-(dimethylamino)-1-(4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid
CID 118742823
7-[(2-methoxy-3-pyridinyl)methyl]-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 171694900
7-ethyl-4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155835537
[4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155842521
(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 118743589
4-(1-methylpyrazol-4-yl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155855248

Frequently Asked Questions

What is the IUPAC name of 7-(5-methylpyrimidin-2-yl)-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(5-methylpyrimidin-2-yl)-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (CID 155863297) is 7-(5-methylpyrimidin-2-yl)-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(5-methylpyrimidin-2-yl)-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(5-methylpyrimidin-2-yl)-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is Cc1cnc(N2CCc3ncnc(-c4cccnc4)c3CC2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(5-methylpyrimidin-2-yl)-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The InChIKey is NYBLPGMBHBEJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6.C2HF3O2/c1-13-9-20-18(21-10-13)24-7-4-15-16(5-8-24)22-12-23-17(15)14-3-2-6-19-11-14;3-2(4,5)1(6)7/h2-3,6,9-12H,4-5,7-8H2,1H3;(H,6,7).
What are the key properties of 7-(5-methylpyrimidin-2-yl)-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
7-(5-methylpyrimidin-2-yl)-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid has a molecular weight of 432.41 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-methylpyrimidin-2-yl)-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).