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

C21H25N9O — CID 69210361

IUPAC1-cyclopentyl-2-ethyl-4-methyl-7-[4-(1,2,4-triazol-1-yl)anilino]pyrimido[5,4-e][1,2,4]triazin-3-one
SMILESCCN1C(=O)N(C)c2cnc(Nc3ccc(-n4cncn4)cc3)nc2N1C1CCCC1
InChIInChI=1S/C21H25N9O/c1-3-29-21(31)27(2)18-12-23-20(26-19(18)30(29)17-6-4-5-7-17)25-15-8-10-16(11-9-15)28-14-22-13-24-28/h8-14,17H,3-7H2,1-2H3,(H,23,25,26)
InChIKeyOOFYBVULVCYFBH-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.36
Rot. Bonds5

About 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

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 (PubChem CID 69210361) has the molecular formula C21H25N9O and a molecular weight of 419.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-cyclopentyl-2-ethyl-4-methyl-7-[4-(1,2,4-triazol-1-yl)anilino]pyrimido[5,4-e][1,2,4]triazin-3-one
PubChem CID69210361
Molecular FormulaC21H25N9O
Molecular Weight419.49 g/mol
Exact Mass419.22
IUPAC Name1-cyclopentyl-2-ethyl-4-methyl-7-[4-(1,2,4-triazol-1-yl)anilino]pyrimido[5,4-e][1,2,4]triazin-3-one
SMILESCCN1C(=O)N(C)c2cnc(Nc3ccc(-n4cncn4)cc3)nc2N1C1CCCC1
InChIInChI=1S/C21H25N9O/c1-3-29-21(31)27(2)18-12-23-20(26-19(18)30(29)17-6-4-5-7-17)25-15-8-10-16(11-9-15)28-14-22-13-24-28/h8-14,17H,3-7H2,1-2H3,(H,23,25,26)
InChIKeyOOFYBVULVCYFBH-UHFFFAOYSA-N
XLogP3.36
TPSA95.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopentyl-2-ethyl-4-methyl-7-(4-morpholin-4-ylanilino)pyrimido[5,4-e][1,2,4]triazin-3-one
CID 69187487
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
7-(3-chloro-4-morpholin-4-ylanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one
CID 69188280
7-(5-chloro-2-methoxyanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one
CID 69186796
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
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CID 171081916
8-cyclopentyl-2-(4-methoxyanilino)-5-methyl-7H-pteridin-6-one
CID 162677091
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
N-cyclohexyl-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]benzamide
CID 163503299
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N,N-dimethylbenzenesulfonamide
CID 58154158
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C(=O)N(C)c2cnc(Nc3ccc(-n4cncn4)cc3)nc2N1C1CCCC1.
What is the InChIKey of 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?
The InChIKey is OOFYBVULVCYFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9O/c1-3-29-21(31)27(2)18-12-23-20(26-19(18)30(29)17-6-4-5-7-17)25-15-8-10-16(11-9-15)28-14-22-13-24-28/h8-14,17H,3-7H2,1-2H3,(H,23,25,26).
What are the key properties of 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?
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 has a molecular weight of 419.49 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69210361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).