3-(2,6-dioxo-5-propan-2-yl-3-propylpyrimidine-4-carbonyl)-5-methylbenzonitrile

C19H21N3O3 — CID 25212989

IUPAC3-(2,6-dioxo-5-propan-2-yl-3-propylpyrimidine-4-carbonyl)-5-methylbenzonitrile
SMILESCCCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C19H21N3O3/c1-5-6-22-16(15(11(2)3)18(24)21-19(22)25)17(23)14-8-12(4)7-13(9-14)10-20/h7-9,11H,5-6H2,1-4H3,(H,21,24,25)
InChIKeyZXONPSZUOLSXSE-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.48
Rot. Bonds5

About 3-(2,6-dioxo-5-propan-2-yl-3-propylpyrimidine-4-carbonyl)-5-methylbenzonitrile

3-(2,6-dioxo-5-propan-2-yl-3-propylpyrimidine-4-carbonyl)-5-methylbenzonitrile (PubChem CID 25212989) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-(2,6-dioxo-5-propan-2-yl-3-propylpyrimidine-4-carbonyl)-5-methylbenzonitrile.

Molecular Properties

Compound Name3-(2,6-dioxo-5-propan-2-yl-3-propylpyrimidine-4-carbonyl)-5-methylbenzonitrile
PubChem CID25212989
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name3-(2,6-dioxo-5-propan-2-yl-3-propylpyrimidine-4-carbonyl)-5-methylbenzonitrile
SMILESCCCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C19H21N3O3/c1-5-6-22-16(15(11(2)3)18(24)21-19(22)25)17(23)14-8-12(4)7-13(9-14)10-20/h7-9,11H,5-6H2,1-4H3,(H,21,24,25)
InChIKeyZXONPSZUOLSXSE-UHFFFAOYSA-N
XLogP2.48
TPSA95.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ainuovirine
CID 25215428
Iqp-0528
CID 483499
SJ-3366
CID 474597
3-{[3-Butyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile
CID 25212990
1-(Cyclopenten-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-isopropyl-pyrimidine-2,4-dione
CID 483495
2-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]acetonitrile
CID 3012806
(E)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]-2-methyl-prop-2-enenitrile
CID 6480049
3-(5-Isopropyl-2,6-dioxo-1,2,3,6-tetrahydro-pyrimidine-4-carbonyl)-5-methyl-benzonitrile
CID 46880377
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-methylbenzamide
CID 4791036
4,6-Dimethyl-2-oxo-1-(2-oxo-2-phenylethyl)-1,2-dihydropyridine-3-carbonitrile
CID 661684
1-(Cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-isopropyl-pyrimidine-2,4-dione
CID 474598
1-(Cyclopentyl)methyl-5-isopropyl-6-(3,5-dimethylbenzoyl)-2,4-pyrimidinedione
CID 474603

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dioxo-5-propan-2-yl-3-propylpyrimidine-4-carbonyl)-5-methylbenzonitrile?
The IUPAC name of 3-(2,6-dioxo-5-propan-2-yl-3-propylpyrimidine-4-carbonyl)-5-methylbenzonitrile (CID 25212989) is 3-(2,6-dioxo-5-propan-2-yl-3-propylpyrimidine-4-carbonyl)-5-methylbenzonitrile.
What is the SMILES notation for 3-(2,6-dioxo-5-propan-2-yl-3-propylpyrimidine-4-carbonyl)-5-methylbenzonitrile?
The canonical SMILES for 3-(2,6-dioxo-5-propan-2-yl-3-propylpyrimidine-4-carbonyl)-5-methylbenzonitrile is CCCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 3-(2,6-dioxo-5-propan-2-yl-3-propylpyrimidine-4-carbonyl)-5-methylbenzonitrile?
The InChIKey is ZXONPSZUOLSXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-5-6-22-16(15(11(2)3)18(24)21-19(22)25)17(23)14-8-12(4)7-13(9-14)10-20/h7-9,11H,5-6H2,1-4H3,(H,21,24,25).
What are the key properties of 3-(2,6-dioxo-5-propan-2-yl-3-propylpyrimidine-4-carbonyl)-5-methylbenzonitrile?
3-(2,6-dioxo-5-propan-2-yl-3-propylpyrimidine-4-carbonyl)-5-methylbenzonitrile has a molecular weight of 339.40 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dioxo-5-propan-2-yl-3-propylpyrimidine-4-carbonyl)-5-methylbenzonitrile is sourced from PubChem (CID 25212989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).