1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-propylurea

C12H14N4O3 — CID 110749128

IUPAC1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-propylurea
SMILESCCCNC(=O)Nc1cccc2c(=O)[nH][nH]c(=O)c12
InChIInChI=1S/C12H14N4O3/c1-2-6-13-12(19)14-8-5-3-4-7-9(8)11(18)16-15-10(7)17/h3-5H,2,6H2,1H3,(H,15,17)(H,16,18)(H2,13,14,19)
InChIKeyJFQKEUXSKQRWIL-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.75
Rot. Bonds3

About 1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-propylurea

1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-propylurea (PubChem CID 110749128) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-propylurea.

Molecular Properties

Compound Name1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-propylurea
PubChem CID110749128
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-propylurea
SMILESCCCNC(=O)Nc1cccc2c(=O)[nH][nH]c(=O)c12
InChIInChI=1S/C12H14N4O3/c1-2-6-13-12(19)14-8-5-3-4-7-9(8)11(18)16-15-10(7)17/h3-5H,2,6H2,1H3,(H,15,17)(H,16,18)(H2,13,14,19)
InChIKeyJFQKEUXSKQRWIL-UHFFFAOYSA-N
XLogP0.75
TPSA106.85 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-naphthalen-1-ylurea
CID 27190754
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-2-(methylamino)propanamide
CID 62639645
1-butyl-3-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamoyl]-1-methylsulfonylurea
CID 167778120
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)propane-1-sulfonamide
CID 64592343
5-(hydroxymethylamino)-2,3-dihydrophthalazine-1,4-dione
CID 11521306
1-(2,3-dichlorophenyl)-3-propylurea
CID 4654956
propan-2-yl N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamate
CID 116653958
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-oxobutanamide
CID 21449705
1-propyl-3-quinolin-8-ylurea
CID 13078451
4-chloro-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)butanamide
CID 60651857
1-propyl-3-[2-[[2-(propylcarbamoylamino)phenyl]diselanyl]phenyl]urea
CID 5272992
5-(bromoamino)-2,3-dihydrophthalazine-1,4-dione
CID 11586922

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-propylurea?
The IUPAC name of 1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-propylurea (CID 110749128) is 1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-propylurea.
What is the SMILES notation for 1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-propylurea?
The canonical SMILES for 1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-propylurea is CCCNC(=O)Nc1cccc2c(=O)[nH][nH]c(=O)c12.
What is the InChIKey of 1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-propylurea?
The InChIKey is JFQKEUXSKQRWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-2-6-13-12(19)14-8-5-3-4-7-9(8)11(18)16-15-10(7)17/h3-5H,2,6H2,1H3,(H,15,17)(H,16,18)(H2,13,14,19).
What are the key properties of 1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-propylurea?
1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-propylurea has a molecular weight of 262.27 g/mol, XLogP of 0.75, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-propylurea is sourced from PubChem (CID 110749128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).