N-[2-(diethylamino)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide

C20H30N4O3 — CID 78313028

IUPACN-[2-(diethylamino)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide
SMILESCCCCCN1C(=O)N=C2C=C(C(=O)NCCN(CC)CC)C=CC2C1=O
InChIInChI=1S/C20H30N4O3/c1-4-7-8-12-24-19(26)16-10-9-15(14-17(16)22-20(24)27)18(25)21-11-13-23(5-2)6-3/h9-10,14,16H,4-8,11-13H2,1-3H3,(H,21,25)
InChIKeyNETAAUQOEQBGAH-UHFFFAOYSA-N
MW374.49 g/mol
LogP2.15
Rot. Bonds10

About N-[2-(diethylamino)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide

N-[2-(diethylamino)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide (PubChem CID 78313028) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide
PubChem CID78313028
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC NameN-[2-(diethylamino)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide
SMILESCCCCCN1C(=O)N=C2C=C(C(=O)NCCN(CC)CC)C=CC2C1=O
InChIInChI=1S/C20H30N4O3/c1-4-7-8-12-24-19(26)16-10-9-15(14-17(16)22-20(24)27)18(25)21-11-13-23(5-2)6-3/h9-10,14,16H,4-8,11-13H2,1-3H3,(H,21,25)
InChIKeyNETAAUQOEQBGAH-UHFFFAOYSA-N
XLogP2.15
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(diethylamino)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide (CID 78313028) is N-[2-(diethylamino)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide is CCCCCN1C(=O)N=C2C=C(C(=O)NCCN(CC)CC)C=CC2C1=O.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide?
The InChIKey is NETAAUQOEQBGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-4-7-8-12-24-19(26)16-10-9-15(14-17(16)22-20(24)27)18(25)21-11-13-23(5-2)6-3/h9-10,14,16H,4-8,11-13H2,1-3H3,(H,21,25).
What are the key properties of N-[2-(diethylamino)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide?
N-[2-(diethylamino)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide has a molecular weight of 374.49 g/mol, XLogP of 2.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide is sourced from PubChem (CID 78313028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).