N-butan-2-yl-3-(2-methoxyethyl)-2,4-dioxo-4aH-quinazoline-7-carboxamide

C16H21N3O4 — CID 73216550

IUPACN-butan-2-yl-3-(2-methoxyethyl)-2,4-dioxo-4aH-quinazoline-7-carboxamide
SMILESCCC(C)NC(=O)C1=CC2=NC(=O)N(CCOC)C(=O)C2C=C1
InChIInChI=1S/C16H21N3O4/c1-4-10(2)17-14(20)11-5-6-12-13(9-11)18-16(22)19(15(12)21)7-8-23-3/h5-6,9-10,12H,4,7-8H2,1-3H3,(H,17,20)
InChIKeyHXOYCAJWTZNCOT-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.06
Rot. Bonds6

About N-butan-2-yl-3-(2-methoxyethyl)-2,4-dioxo-4aH-quinazoline-7-carboxamide

N-butan-2-yl-3-(2-methoxyethyl)-2,4-dioxo-4aH-quinazoline-7-carboxamide (PubChem CID 73216550) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is N-butan-2-yl-3-(2-methoxyethyl)-2,4-dioxo-4aH-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-3-(2-methoxyethyl)-2,4-dioxo-4aH-quinazoline-7-carboxamide
PubChem CID73216550
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC NameN-butan-2-yl-3-(2-methoxyethyl)-2,4-dioxo-4aH-quinazoline-7-carboxamide
SMILESCCC(C)NC(=O)C1=CC2=NC(=O)N(CCOC)C(=O)C2C=C1
InChIInChI=1S/C16H21N3O4/c1-4-10(2)17-14(20)11-5-6-12-13(9-11)18-16(22)19(15(12)21)7-8-23-3/h5-6,9-10,12H,4,7-8H2,1-3H3,(H,17,20)
InChIKeyHXOYCAJWTZNCOT-UHFFFAOYSA-N
XLogP1.06
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-(2-methoxyethyl)-2,4-dioxo-4aH-quinazoline-7-carboxamide?
The IUPAC name of N-butan-2-yl-3-(2-methoxyethyl)-2,4-dioxo-4aH-quinazoline-7-carboxamide (CID 73216550) is N-butan-2-yl-3-(2-methoxyethyl)-2,4-dioxo-4aH-quinazoline-7-carboxamide.
What is the SMILES notation for N-butan-2-yl-3-(2-methoxyethyl)-2,4-dioxo-4aH-quinazoline-7-carboxamide?
The canonical SMILES for N-butan-2-yl-3-(2-methoxyethyl)-2,4-dioxo-4aH-quinazoline-7-carboxamide is CCC(C)NC(=O)C1=CC2=NC(=O)N(CCOC)C(=O)C2C=C1.
What is the InChIKey of N-butan-2-yl-3-(2-methoxyethyl)-2,4-dioxo-4aH-quinazoline-7-carboxamide?
The InChIKey is HXOYCAJWTZNCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-4-10(2)17-14(20)11-5-6-12-13(9-11)18-16(22)19(15(12)21)7-8-23-3/h5-6,9-10,12H,4,7-8H2,1-3H3,(H,17,20).
What are the key properties of N-butan-2-yl-3-(2-methoxyethyl)-2,4-dioxo-4aH-quinazoline-7-carboxamide?
N-butan-2-yl-3-(2-methoxyethyl)-2,4-dioxo-4aH-quinazoline-7-carboxamide has a molecular weight of 319.36 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-(2-methoxyethyl)-2,4-dioxo-4aH-quinazoline-7-carboxamide is sourced from PubChem (CID 73216550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).