3-[3-[4-[1-(2,4-dioxo-1H-quinazolin-3-yl)propylamino]butan-2-ylamino]propyl]-1H-quinazoline-2,4-dione

C26H32N6O4 — CID 68776746

IUPAC3-[3-[4-[1-(2,4-dioxo-1H-quinazolin-3-yl)propylamino]butan-2-ylamino]propyl]-1H-quinazoline-2,4-dione
SMILESCCC(NCCC(C)NCCCn1c(=O)[nH]c2ccccc2c1=O)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C26H32N6O4/c1-3-22(32-24(34)19-10-5-7-12-21(19)30-26(32)36)28-15-13-17(2)27-14-8-16-31-23(33)18-9-4-6-11-20(18)29-25(31)35/h4-7,9-12,17,22,27-28H,3,8,13-16H2,1-2H3,(H,29,35)(H,30,36)
InChIKeyJRSCFFJRPCCGOF-UHFFFAOYSA-N
MW492.58 g/mol
LogP1.65
Rot. Bonds11

About 3-[3-[4-[1-(2,4-dioxo-1H-quinazolin-3-yl)propylamino]butan-2-ylamino]propyl]-1H-quinazoline-2,4-dione

3-[3-[4-[1-(2,4-dioxo-1H-quinazolin-3-yl)propylamino]butan-2-ylamino]propyl]-1H-quinazoline-2,4-dione (PubChem CID 68776746) has the molecular formula C26H32N6O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is 3-[3-[4-[1-(2,4-dioxo-1H-quinazolin-3-yl)propylamino]butan-2-ylamino]propyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[3-[4-[1-(2,4-dioxo-1H-quinazolin-3-yl)propylamino]butan-2-ylamino]propyl]-1H-quinazoline-2,4-dione
PubChem CID68776746
Molecular FormulaC26H32N6O4
Molecular Weight492.58 g/mol
Exact Mass492.25
IUPAC Name3-[3-[4-[1-(2,4-dioxo-1H-quinazolin-3-yl)propylamino]butan-2-ylamino]propyl]-1H-quinazoline-2,4-dione
SMILESCCC(NCCC(C)NCCCn1c(=O)[nH]c2ccccc2c1=O)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C26H32N6O4/c1-3-22(32-24(34)19-10-5-7-12-21(19)30-26(32)36)28-15-13-17(2)27-14-8-16-31-23(33)18-9-4-6-11-20(18)29-25(31)35/h4-7,9-12,17,22,27-28H,3,8,13-16H2,1-2H3,(H,29,35)(H,30,36)
InChIKeyJRSCFFJRPCCGOF-UHFFFAOYSA-N
XLogP1.65
TPSA133.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 3-[3-[4-[1-(2,4-dioxo-1H-quinazolin-3-yl)propylamino]butan-2-ylamino]propyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[3-[4-[1-(2,4-dioxo-1H-quinazolin-3-yl)propylamino]butan-2-ylamino]propyl]-1H-quinazoline-2,4-dione (CID 68776746) is 3-[3-[4-[1-(2,4-dioxo-1H-quinazolin-3-yl)propylamino]butan-2-ylamino]propyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[3-[4-[1-(2,4-dioxo-1H-quinazolin-3-yl)propylamino]butan-2-ylamino]propyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[3-[4-[1-(2,4-dioxo-1H-quinazolin-3-yl)propylamino]butan-2-ylamino]propyl]-1H-quinazoline-2,4-dione is CCC(NCCC(C)NCCCn1c(=O)[nH]c2ccccc2c1=O)n1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-[3-[4-[1-(2,4-dioxo-1H-quinazolin-3-yl)propylamino]butan-2-ylamino]propyl]-1H-quinazoline-2,4-dione?
The InChIKey is JRSCFFJRPCCGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O4/c1-3-22(32-24(34)19-10-5-7-12-21(19)30-26(32)36)28-15-13-17(2)27-14-8-16-31-23(33)18-9-4-6-11-20(18)29-25(31)35/h4-7,9-12,17,22,27-28H,3,8,13-16H2,1-2H3,(H,29,35)(H,30,36).
What are the key properties of 3-[3-[4-[1-(2,4-dioxo-1H-quinazolin-3-yl)propylamino]butan-2-ylamino]propyl]-1H-quinazoline-2,4-dione?
3-[3-[4-[1-(2,4-dioxo-1H-quinazolin-3-yl)propylamino]butan-2-ylamino]propyl]-1H-quinazoline-2,4-dione has a molecular weight of 492.58 g/mol, XLogP of 1.65, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[1-(2,4-dioxo-1H-quinazolin-3-yl)propylamino]butan-2-ylamino]propyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 68776746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).