2-amino-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C17H24N4O — CID 135860820

IUPAC2-amino-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESC=C(C)C1CC=C(CN2CCc3nc(N)[nH]c(=O)c3C2)CC1
InChIInChI=1S/C17H24N4O/c1-11(2)13-5-3-12(4-6-13)9-21-8-7-15-14(10-21)16(22)20-17(18)19-15/h3,13H,1,4-10H2,2H3,(H3,18,19,20,22)
InChIKeyQJUDLNJGAGLJEJ-UHFFFAOYSA-N
MW300.41 g/mol
LogP2.01
Rot. Bonds3

About 2-amino-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-amino-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135860820) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 2-amino-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135860820
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name2-amino-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESC=C(C)C1CC=C(CN2CCc3nc(N)[nH]c(=O)c3C2)CC1
InChIInChI=1S/C17H24N4O/c1-11(2)13-5-3-12(4-6-13)9-21-8-7-15-14(10-21)16(22)20-17(18)19-15/h3,13H,1,4-10H2,2H3,(H3,18,19,20,22)
InChIKeyQJUDLNJGAGLJEJ-UHFFFAOYSA-N
XLogP2.01
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135860820) is 2-amino-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is C=C(C)C1CC=C(CN2CCc3nc(N)[nH]c(=O)c3C2)CC1.
What is the InChIKey of 2-amino-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is QJUDLNJGAGLJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c1-11(2)13-5-3-12(4-6-13)9-21-8-7-15-14(10-21)16(22)20-17(18)19-15/h3,13H,1,4-10H2,2H3,(H3,18,19,20,22).
What are the key properties of 2-amino-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-amino-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 300.41 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135860820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).