5-amino-2-methyl-7-[1-(oxan-4-yl)ethoxy]-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-pyrimido[5,4-e][1,2,4]triazin-3-one

C25H35N7O3 — CID 146550265

IUPAC5-amino-2-methyl-7-[1-(oxan-4-yl)ethoxy]-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-pyrimido[5,4-e][1,2,4]triazin-3-one
SMILESCC(Oc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)N(C)C(=O)N2)C1CCOCC1
InChIInChI=1S/C25H35N7O3/c1-17(20-8-12-34-13-9-20)35-24-28-22(26)21-23(29-24)32(30(2)25(33)27-21)16-19-7-5-6-18(14-19)15-31-10-3-4-11-31/h5-7,14,17,20H,3-4,8-13,15-16H2,1-2H3,(H,27,33)(H2,26,28,29)
InChIKeyDZVHLAZYHPEVCZ-UHFFFAOYSA-N
MW481.60 g/mol
LogP3.25
Rot. Bonds7

About 5-amino-2-methyl-7-[1-(oxan-4-yl)ethoxy]-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-pyrimido[5,4-e][1,2,4]triazin-3-one

5-amino-2-methyl-7-[1-(oxan-4-yl)ethoxy]-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-pyrimido[5,4-e][1,2,4]triazin-3-one (PubChem CID 146550265) has the molecular formula C25H35N7O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 5-amino-2-methyl-7-[1-(oxan-4-yl)ethoxy]-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-pyrimido[5,4-e][1,2,4]triazin-3-one.

Molecular Properties

Compound Name5-amino-2-methyl-7-[1-(oxan-4-yl)ethoxy]-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-pyrimido[5,4-e][1,2,4]triazin-3-one
PubChem CID146550265
Molecular FormulaC25H35N7O3
Molecular Weight481.60 g/mol
Exact Mass481.28
IUPAC Name5-amino-2-methyl-7-[1-(oxan-4-yl)ethoxy]-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-pyrimido[5,4-e][1,2,4]triazin-3-one
SMILESCC(Oc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)N(C)C(=O)N2)C1CCOCC1
InChIInChI=1S/C25H35N7O3/c1-17(20-8-12-34-13-9-20)35-24-28-22(26)21-23(29-24)32(30(2)25(33)27-21)16-19-7-5-6-18(14-19)15-31-10-3-4-11-31/h5-7,14,17,20H,3-4,8-13,15-16H2,1-2H3,(H,27,33)(H2,26,28,29)
InChIKeyDZVHLAZYHPEVCZ-UHFFFAOYSA-N
XLogP3.25
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-methyl-7-[1-(oxan-4-yl)ethoxy]-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-pyrimido[5,4-e][1,2,4]triazin-3-one?
The IUPAC name of 5-amino-2-methyl-7-[1-(oxan-4-yl)ethoxy]-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-pyrimido[5,4-e][1,2,4]triazin-3-one (CID 146550265) is 5-amino-2-methyl-7-[1-(oxan-4-yl)ethoxy]-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-pyrimido[5,4-e][1,2,4]triazin-3-one.
What is the SMILES notation for 5-amino-2-methyl-7-[1-(oxan-4-yl)ethoxy]-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-pyrimido[5,4-e][1,2,4]triazin-3-one?
The canonical SMILES for 5-amino-2-methyl-7-[1-(oxan-4-yl)ethoxy]-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-pyrimido[5,4-e][1,2,4]triazin-3-one is CC(Oc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)N(C)C(=O)N2)C1CCOCC1.
What is the InChIKey of 5-amino-2-methyl-7-[1-(oxan-4-yl)ethoxy]-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-pyrimido[5,4-e][1,2,4]triazin-3-one?
The InChIKey is DZVHLAZYHPEVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O3/c1-17(20-8-12-34-13-9-20)35-24-28-22(26)21-23(29-24)32(30(2)25(33)27-21)16-19-7-5-6-18(14-19)15-31-10-3-4-11-31/h5-7,14,17,20H,3-4,8-13,15-16H2,1-2H3,(H,27,33)(H2,26,28,29).
What are the key properties of 5-amino-2-methyl-7-[1-(oxan-4-yl)ethoxy]-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-pyrimido[5,4-e][1,2,4]triazin-3-one?
5-amino-2-methyl-7-[1-(oxan-4-yl)ethoxy]-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-pyrimido[5,4-e][1,2,4]triazin-3-one has a molecular weight of 481.60 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-methyl-7-[1-(oxan-4-yl)ethoxy]-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-pyrimido[5,4-e][1,2,4]triazin-3-one is sourced from PubChem (CID 146550265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).