1-butyl-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methylquinazoline-2,4-dione

C28H33N5O4 — CID 22923409

IUPAC1-butyl-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methylquinazoline-2,4-dione
SMILESCCCCn1c(=O)n(C2CCN(c3ncnc4cc(OC)c(OC)cc34)CC2)c(=O)c2cc(C)ccc21
InChIInChI=1S/C28H33N5O4/c1-5-6-11-32-23-8-7-18(2)14-21(23)27(34)33(28(32)35)19-9-12-31(13-10-19)26-20-15-24(36-3)25(37-4)16-22(20)29-17-30-26/h7-8,14-17,19H,5-6,9-13H2,1-4H3
InChIKeyKAGPRMQCIOLUKG-UHFFFAOYSA-N
MW503.60 g/mol
LogP4.07
Rot. Bonds7

About 1-butyl-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methylquinazoline-2,4-dione

1-butyl-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methylquinazoline-2,4-dione (PubChem CID 22923409) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is 1-butyl-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methylquinazoline-2,4-dione.

Molecular Properties

Compound Name1-butyl-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methylquinazoline-2,4-dione
PubChem CID22923409
Molecular FormulaC28H33N5O4
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC Name1-butyl-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methylquinazoline-2,4-dione
SMILESCCCCn1c(=O)n(C2CCN(c3ncnc4cc(OC)c(OC)cc34)CC2)c(=O)c2cc(C)ccc21
InChIInChI=1S/C28H33N5O4/c1-5-6-11-32-23-8-7-18(2)14-21(23)27(34)33(28(32)35)19-9-12-31(13-10-19)26-20-15-24(36-3)25(37-4)16-22(20)29-17-30-26/h7-8,14-17,19H,5-6,9-13H2,1-4H3
InChIKeyKAGPRMQCIOLUKG-UHFFFAOYSA-N
XLogP4.07
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methylquinazoline-2,4-dione?
The IUPAC name of 1-butyl-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methylquinazoline-2,4-dione (CID 22923409) is 1-butyl-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methylquinazoline-2,4-dione.
What is the SMILES notation for 1-butyl-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methylquinazoline-2,4-dione?
The canonical SMILES for 1-butyl-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methylquinazoline-2,4-dione is CCCCn1c(=O)n(C2CCN(c3ncnc4cc(OC)c(OC)cc34)CC2)c(=O)c2cc(C)ccc21.
What is the InChIKey of 1-butyl-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methylquinazoline-2,4-dione?
The InChIKey is KAGPRMQCIOLUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-5-6-11-32-23-8-7-18(2)14-21(23)27(34)33(28(32)35)19-9-12-31(13-10-19)26-20-15-24(36-3)25(37-4)16-22(20)29-17-30-26/h7-8,14-17,19H,5-6,9-13H2,1-4H3.
What are the key properties of 1-butyl-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methylquinazoline-2,4-dione?
1-butyl-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methylquinazoline-2,4-dione has a molecular weight of 503.60 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methylquinazoline-2,4-dione is sourced from PubChem (CID 22923409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).