3-cyano-N,N,6-trimethyl-4-oxo-1,6,7,8-tetrahydropyrido[1,2-a]pyrimidine-9-carboximidamide

C13H17N5O — CID 137280904

IUPAC3-cyano-N,N,6-trimethyl-4-oxo-1,6,7,8-tetrahydropyrido[1,2-a]pyrimidine-9-carboximidamide
SMILES[H]/N=C(/C1=C2NC=C(C#N)C(=O)N2C(C)CC1)N(C)C
InChIInChI=1S/C13H17N5O/c1-8-4-5-10(11(15)17(2)3)12-16-7-9(6-14)13(19)18(8)12/h7-8,15-16H,4-5H2,1-3H3/b15-11-
InChIKeyJDMCLROHBBBKFI-PTNGSMBKSA-N
MW259.31 g/mol
LogP0.76
Rot. Bonds1

About 3-cyano-N,N,6-trimethyl-4-oxo-1,6,7,8-tetrahydropyrido[1,2-a]pyrimidine-9-carboximidamide

3-cyano-N,N,6-trimethyl-4-oxo-1,6,7,8-tetrahydropyrido[1,2-a]pyrimidine-9-carboximidamide (PubChem CID 137280904) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-cyano-N,N,6-trimethyl-4-oxo-1,6,7,8-tetrahydropyrido[1,2-a]pyrimidine-9-carboximidamide.

Molecular Properties

Compound Name3-cyano-N,N,6-trimethyl-4-oxo-1,6,7,8-tetrahydropyrido[1,2-a]pyrimidine-9-carboximidamide
PubChem CID137280904
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name3-cyano-N,N,6-trimethyl-4-oxo-1,6,7,8-tetrahydropyrido[1,2-a]pyrimidine-9-carboximidamide
SMILES[H]/N=C(/C1=C2NC=C(C#N)C(=O)N2C(C)CC1)N(C)C
InChIInChI=1S/C13H17N5O/c1-8-4-5-10(11(15)17(2)3)12-16-7-9(6-14)13(19)18(8)12/h7-8,15-16H,4-5H2,1-3H3/b15-11-
InChIKeyJDMCLROHBBBKFI-PTNGSMBKSA-N
XLogP0.76
TPSA83.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N,N,6-trimethyl-4-oxo-1,6,7,8-tetrahydropyrido[1,2-a]pyrimidine-9-carboximidamide?
The IUPAC name of 3-cyano-N,N,6-trimethyl-4-oxo-1,6,7,8-tetrahydropyrido[1,2-a]pyrimidine-9-carboximidamide (CID 137280904) is 3-cyano-N,N,6-trimethyl-4-oxo-1,6,7,8-tetrahydropyrido[1,2-a]pyrimidine-9-carboximidamide.
What is the SMILES notation for 3-cyano-N,N,6-trimethyl-4-oxo-1,6,7,8-tetrahydropyrido[1,2-a]pyrimidine-9-carboximidamide?
The canonical SMILES for 3-cyano-N,N,6-trimethyl-4-oxo-1,6,7,8-tetrahydropyrido[1,2-a]pyrimidine-9-carboximidamide is [H]/N=C(/C1=C2NC=C(C#N)C(=O)N2C(C)CC1)N(C)C.
What is the InChIKey of 3-cyano-N,N,6-trimethyl-4-oxo-1,6,7,8-tetrahydropyrido[1,2-a]pyrimidine-9-carboximidamide?
The InChIKey is JDMCLROHBBBKFI-PTNGSMBKSA-N. The full InChI is InChI=1S/C13H17N5O/c1-8-4-5-10(11(15)17(2)3)12-16-7-9(6-14)13(19)18(8)12/h7-8,15-16H,4-5H2,1-3H3/b15-11-.
What are the key properties of 3-cyano-N,N,6-trimethyl-4-oxo-1,6,7,8-tetrahydropyrido[1,2-a]pyrimidine-9-carboximidamide?
3-cyano-N,N,6-trimethyl-4-oxo-1,6,7,8-tetrahydropyrido[1,2-a]pyrimidine-9-carboximidamide has a molecular weight of 259.31 g/mol, XLogP of 0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N,N,6-trimethyl-4-oxo-1,6,7,8-tetrahydropyrido[1,2-a]pyrimidine-9-carboximidamide is sourced from PubChem (CID 137280904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).