N-[3-(diethylamino)propyl]-6,8-dimethyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazine-3-carboxamide

C15H23N7O3 — CID 67308003

IUPACN-[3-(diethylamino)propyl]-6,8-dimethyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazine-3-carboxamide
SMILESCCN(CC)CCCNC(=O)c1nnc2c(n1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H23N7O3/c1-5-22(6-2)9-7-8-16-13(23)11-17-10-12(19-18-11)20(3)15(25)21(4)14(10)24/h5-9H2,1-4H3,(H,16,23)
InChIKeyCTMZERQRUPDBAR-UHFFFAOYSA-N
MW349.40 g/mol
LogP-1.12
Rot. Bonds7

About N-[3-(diethylamino)propyl]-6,8-dimethyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazine-3-carboxamide

N-[3-(diethylamino)propyl]-6,8-dimethyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazine-3-carboxamide (PubChem CID 67308003) has the molecular formula C15H23N7O3 and a molecular weight of 349.40 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-6,8-dimethyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-6,8-dimethyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazine-3-carboxamide
PubChem CID67308003
Molecular FormulaC15H23N7O3
Molecular Weight349.40 g/mol
Exact Mass349.19
IUPAC NameN-[3-(diethylamino)propyl]-6,8-dimethyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazine-3-carboxamide
SMILESCCN(CC)CCCNC(=O)c1nnc2c(n1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H23N7O3/c1-5-22(6-2)9-7-8-16-13(23)11-17-10-12(19-18-11)20(3)15(25)21(4)14(10)24/h5-9H2,1-4H3,(H,16,23)
InChIKeyCTMZERQRUPDBAR-UHFFFAOYSA-N
XLogP-1.12
TPSA115.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-6,8-dimethyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazine-3-carboxamide?
The IUPAC name of N-[3-(diethylamino)propyl]-6,8-dimethyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazine-3-carboxamide (CID 67308003) is N-[3-(diethylamino)propyl]-6,8-dimethyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazine-3-carboxamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-6,8-dimethyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazine-3-carboxamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-6,8-dimethyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazine-3-carboxamide is CCN(CC)CCCNC(=O)c1nnc2c(n1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of N-[3-(diethylamino)propyl]-6,8-dimethyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazine-3-carboxamide?
The InChIKey is CTMZERQRUPDBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7O3/c1-5-22(6-2)9-7-8-16-13(23)11-17-10-12(19-18-11)20(3)15(25)21(4)14(10)24/h5-9H2,1-4H3,(H,16,23).
What are the key properties of N-[3-(diethylamino)propyl]-6,8-dimethyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazine-3-carboxamide?
N-[3-(diethylamino)propyl]-6,8-dimethyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazine-3-carboxamide has a molecular weight of 349.40 g/mol, XLogP of -1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-6,8-dimethyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazine-3-carboxamide is sourced from PubChem (CID 67308003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).