1-cyclopentyl-3-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-7-imino-6-methylpyrimido[5,4-e][1,2,4]triazin-5-one

C25H33N7O5 — CID 142926918

IUPAC1-cyclopentyl-3-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-7-imino-6-methylpyrimido[5,4-e][1,2,4]triazin-5-one
SMILES[H]/N=c1/nc2n(C3CCCC3)nc(-c3cc(OC)c(OCCN4CCOCC4)c(OC)c3)nc-2c(=O)n1C
InChIInChI=1S/C25H33N7O5/c1-30-24(33)20-23(28-25(30)26)32(17-6-4-5-7-17)29-22(27-20)16-14-18(34-2)21(19(15-16)35-3)37-13-10-31-8-11-36-12-9-31/h14-15,17,26H,4-13H2,1-3H3/b26-25-
InChIKeyXWHHATVSLNOGGL-QPLCGJKRSA-N
MW511.58 g/mol
LogP1.47
Rot. Bonds8

About 1-cyclopentyl-3-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-7-imino-6-methylpyrimido[5,4-e][1,2,4]triazin-5-one

1-cyclopentyl-3-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-7-imino-6-methylpyrimido[5,4-e][1,2,4]triazin-5-one (PubChem CID 142926918) has the molecular formula C25H33N7O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is 1-cyclopentyl-3-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-7-imino-6-methylpyrimido[5,4-e][1,2,4]triazin-5-one.

Molecular Properties

Compound Name1-cyclopentyl-3-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-7-imino-6-methylpyrimido[5,4-e][1,2,4]triazin-5-one
PubChem CID142926918
Molecular FormulaC25H33N7O5
Molecular Weight511.58 g/mol
Exact Mass511.25
IUPAC Name1-cyclopentyl-3-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-7-imino-6-methylpyrimido[5,4-e][1,2,4]triazin-5-one
SMILES[H]/N=c1/nc2n(C3CCCC3)nc(-c3cc(OC)c(OCCN4CCOCC4)c(OC)c3)nc-2c(=O)n1C
InChIInChI=1S/C25H33N7O5/c1-30-24(33)20-23(28-25(30)26)32(17-6-4-5-7-17)29-22(27-20)16-14-18(34-2)21(19(15-16)35-3)37-13-10-31-8-11-36-12-9-31/h14-15,17,26H,4-13H2,1-3H3/b26-25-
InChIKeyXWHHATVSLNOGGL-QPLCGJKRSA-N
XLogP1.47
TPSA129.61 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-7-imino-6-methylpyrimido[5,4-e][1,2,4]triazin-5-one?
The IUPAC name of 1-cyclopentyl-3-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-7-imino-6-methylpyrimido[5,4-e][1,2,4]triazin-5-one (CID 142926918) is 1-cyclopentyl-3-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-7-imino-6-methylpyrimido[5,4-e][1,2,4]triazin-5-one.
What is the SMILES notation for 1-cyclopentyl-3-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-7-imino-6-methylpyrimido[5,4-e][1,2,4]triazin-5-one?
The canonical SMILES for 1-cyclopentyl-3-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-7-imino-6-methylpyrimido[5,4-e][1,2,4]triazin-5-one is [H]/N=c1/nc2n(C3CCCC3)nc(-c3cc(OC)c(OCCN4CCOCC4)c(OC)c3)nc-2c(=O)n1C.
What is the InChIKey of 1-cyclopentyl-3-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-7-imino-6-methylpyrimido[5,4-e][1,2,4]triazin-5-one?
The InChIKey is XWHHATVSLNOGGL-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H33N7O5/c1-30-24(33)20-23(28-25(30)26)32(17-6-4-5-7-17)29-22(27-20)16-14-18(34-2)21(19(15-16)35-3)37-13-10-31-8-11-36-12-9-31/h14-15,17,26H,4-13H2,1-3H3/b26-25-.
What are the key properties of 1-cyclopentyl-3-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-7-imino-6-methylpyrimido[5,4-e][1,2,4]triazin-5-one?
1-cyclopentyl-3-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-7-imino-6-methylpyrimido[5,4-e][1,2,4]triazin-5-one has a molecular weight of 511.58 g/mol, XLogP of 1.47, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-7-imino-6-methylpyrimido[5,4-e][1,2,4]triazin-5-one is sourced from PubChem (CID 142926918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).