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

C21H32N4O3 — CID 78312940

IUPACN-[3-(diethylamino)propyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide
SMILESCCCCCN1C(=O)N=C2C=C(C(=O)NCCCN(CC)CC)C=CC2C1=O
InChIInChI=1S/C21H32N4O3/c1-4-7-8-14-25-20(27)17-11-10-16(15-18(17)23-21(25)28)19(26)22-12-9-13-24(5-2)6-3/h10-11,15,17H,4-9,12-14H2,1-3H3,(H,22,26)
InChIKeyNQBOECWDGHGUNJ-UHFFFAOYSA-N
MW388.51 g/mol
LogP2.54
Rot. Bonds11

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

N-[3-(diethylamino)propyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide (PubChem CID 78312940) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide
PubChem CID78312940
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC NameN-[3-(diethylamino)propyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide
SMILESCCCCCN1C(=O)N=C2C=C(C(=O)NCCCN(CC)CC)C=CC2C1=O
InChIInChI=1S/C21H32N4O3/c1-4-7-8-14-25-20(27)17-11-10-16(15-18(17)23-21(25)28)19(26)22-12-9-13-24(5-2)6-3/h10-11,15,17H,4-9,12-14H2,1-3H3,(H,22,26)
InChIKeyNQBOECWDGHGUNJ-UHFFFAOYSA-N
XLogP2.54
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.54
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-[3-(diethylamino)propyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide?
The IUPAC name of N-[3-(diethylamino)propyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide (CID 78312940) is N-[3-(diethylamino)propyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide is CCCCCN1C(=O)N=C2C=C(C(=O)NCCCN(CC)CC)C=CC2C1=O.
What is the InChIKey of N-[3-(diethylamino)propyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide?
The InChIKey is NQBOECWDGHGUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-4-7-8-14-25-20(27)17-11-10-16(15-18(17)23-21(25)28)19(26)22-12-9-13-24(5-2)6-3/h10-11,15,17H,4-9,12-14H2,1-3H3,(H,22,26).
What are the key properties of N-[3-(diethylamino)propyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide?
N-[3-(diethylamino)propyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide has a molecular weight of 388.51 g/mol, XLogP of 2.54, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide is sourced from PubChem (CID 78312940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).