N-butan-2-yl-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide

C18H25N3O3 — CID 73215559

IUPACN-butan-2-yl-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide
SMILESCCCCCN1C(=O)N=C2C=C(C(=O)NC(C)CC)C=CC2C1=O
InChIInChI=1S/C18H25N3O3/c1-4-6-7-10-21-17(23)14-9-8-13(11-15(14)20-18(21)24)16(22)19-12(3)5-2/h8-9,11-12,14H,4-7,10H2,1-3H3,(H,19,22)
InChIKeyYJSMYUWNAZBOIQ-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.61
Rot. Bonds7

About N-butan-2-yl-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide

N-butan-2-yl-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide (PubChem CID 73215559) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-butan-2-yl-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide
PubChem CID73215559
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC NameN-butan-2-yl-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide
SMILESCCCCCN1C(=O)N=C2C=C(C(=O)NC(C)CC)C=CC2C1=O
InChIInChI=1S/C18H25N3O3/c1-4-6-7-10-21-17(23)14-9-8-13(11-15(14)20-18(21)24)16(22)19-12(3)5-2/h8-9,11-12,14H,4-7,10H2,1-3H3,(H,19,22)
InChIKeyYJSMYUWNAZBOIQ-UHFFFAOYSA-N
XLogP2.61
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1-(1-(L-alanyl)piperidin-4-yl)ethyl)-2-oxo-2,3-dihydro-1H-benzo[d]imidazole-5-carboxamide
CID 145866836
8-Cyclohexyl-2-(ethylamino)-4-methyl-1,2-dihydropyrido[2,3-d]pyrimidin-7-one
CID 136619137
8-[(Z)-2-amino-4-iminopent-2-en-3-yl]-9-methyl-3-propan-2-yl-1,9a-dihydropyrido[1,2-a]pyrimidin-4-one
CID 163488009
2-methyl-6-(methylaminomethyl)-3,6-dihydro-2H-quinazolin-4-one
CID 174776704
N-butan-2-yl-3-(2-methoxyethyl)-2,4-dioxo-4aH-quinazoline-7-carboxamide
CID 73216550
7-(4-methylpiperazine-1-carbonyl)-3-pentyl-4aH-quinazoline-2,4-dione
CID 73216735
N-cyclopropyl-3-(2-methoxyethyl)-2,4-dioxo-4aH-quinazoline-7-carboxamide
CID 73216741
N-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide
CID 73216861
N-(2-methoxyethyl)-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide
CID 73216907
N-cyclopentyl-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide
CID 73216984
N-cyclohexyl-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide
CID 73217208
2,4-dioxo-3-pentyl-N-(2-pyrrolidin-1-ylethyl)-4aH-quinazoline-7-carboxamide
CID 73217210

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide?
The IUPAC name of N-butan-2-yl-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide (CID 73215559) is N-butan-2-yl-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide.
What is the SMILES notation for N-butan-2-yl-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide?
The canonical SMILES for N-butan-2-yl-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide is CCCCCN1C(=O)N=C2C=C(C(=O)NC(C)CC)C=CC2C1=O.
What is the InChIKey of N-butan-2-yl-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide?
The InChIKey is YJSMYUWNAZBOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-4-6-7-10-21-17(23)14-9-8-13(11-15(14)20-18(21)24)16(22)19-12(3)5-2/h8-9,11-12,14H,4-7,10H2,1-3H3,(H,19,22).
What are the key properties of N-butan-2-yl-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide?
N-butan-2-yl-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxamide is sourced from PubChem (CID 73215559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).