7-(5-chloro-2-methoxyanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one

C20H25ClN6O2 — CID 69186796

IUPAC7-(5-chloro-2-methoxyanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one
SMILESCCN1C(=O)N(C)c2cnc(Nc3cc(Cl)ccc3OC)nc2N1C1CCCC1
InChIInChI=1S/C20H25ClN6O2/c1-4-26-20(28)25(2)16-12-22-19(23-15-11-13(21)9-10-17(15)29-3)24-18(16)27(26)14-7-5-6-8-14/h9-12,14H,4-8H2,1-3H3,(H,22,23,24)
InChIKeyPIEUMUDBPRXNPK-UHFFFAOYSA-N
MW416.91 g/mol
LogP4.44
Rot. Bonds5

About 7-(5-chloro-2-methoxyanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one

7-(5-chloro-2-methoxyanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one (PubChem CID 69186796) has the molecular formula C20H25ClN6O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is 7-(5-chloro-2-methoxyanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one.

Molecular Properties

Compound Name7-(5-chloro-2-methoxyanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one
PubChem CID69186796
Molecular FormulaC20H25ClN6O2
Molecular Weight416.91 g/mol
Exact Mass416.17
IUPAC Name7-(5-chloro-2-methoxyanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one
SMILESCCN1C(=O)N(C)c2cnc(Nc3cc(Cl)ccc3OC)nc2N1C1CCCC1
InChIInChI=1S/C20H25ClN6O2/c1-4-26-20(28)25(2)16-12-22-19(23-15-11-13(21)9-10-17(15)29-3)24-18(16)27(26)14-7-5-6-8-14/h9-12,14H,4-8H2,1-3H3,(H,22,23,24)
InChIKeyPIEUMUDBPRXNPK-UHFFFAOYSA-N
XLogP4.44
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-chloro-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one
CID 25241864
7-(3-chloro-4-morpholin-4-ylanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one
CID 69188280
1-cyclopentyl-2-ethyl-4-methyl-7-[(2-methyl-1H-indol-5-yl)amino]pyrimido[5,4-e][1,2,4]triazin-3-one
CID 143652675
3-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]benzonitrile
CID 69164984
1-cyclopentyl-2-ethyl-4-methyl-7-[4-(1,2,4-triazol-1-yl)anilino]pyrimido[5,4-e][1,2,4]triazin-3-one
CID 69210361
1-cyclopentyl-2-ethyl-4-methyl-7-(4-morpholin-4-ylanilino)pyrimido[5,4-e][1,2,4]triazin-3-one
CID 69187487
7-[(1-acetyl-2,3-dihydroindol-7-yl)amino]-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one
CID 71103446
8-cyclopentyl-7-ethyl-2-(4-fluoro-2-methoxyanilino)-5-methyl-7H-pteridin-6-one
CID 171081446
2-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-5-(1-methylpiperidin-4-yl)thiophene-3-carboxamide
CID 25255746
9-cyclopentyl-7,7-difluoro-2-[2-methoxy-5-[(1-methylpiperidin-4-yl)methyl]anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 164563628
3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-4-methoxy-N-methylbenzamide
CID 66940991
4-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-N-[3-(dimethylamino)propyl]-5-methoxy-1-methylcyclohexa-2,4-diene-1-carboxamide
CID 163432783

Frequently Asked Questions

What is the IUPAC name of 7-(5-chloro-2-methoxyanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one?
The IUPAC name of 7-(5-chloro-2-methoxyanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one (CID 69186796) is 7-(5-chloro-2-methoxyanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one.
What is the SMILES notation for 7-(5-chloro-2-methoxyanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one?
The canonical SMILES for 7-(5-chloro-2-methoxyanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one is CCN1C(=O)N(C)c2cnc(Nc3cc(Cl)ccc3OC)nc2N1C1CCCC1.
What is the InChIKey of 7-(5-chloro-2-methoxyanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one?
The InChIKey is PIEUMUDBPRXNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O2/c1-4-26-20(28)25(2)16-12-22-19(23-15-11-13(21)9-10-17(15)29-3)24-18(16)27(26)14-7-5-6-8-14/h9-12,14H,4-8H2,1-3H3,(H,22,23,24).
What are the key properties of 7-(5-chloro-2-methoxyanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one?
7-(5-chloro-2-methoxyanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one has a molecular weight of 416.91 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chloro-2-methoxyanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one is sourced from PubChem (CID 69186796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).