4-(6-cyclopropyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile

C22H19N3O4 — CID 156716064

IUPAC4-(6-cyclopropyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile
SMILESCOc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(C2CC2)[nH]c1=O
InChIInChI=1S/C22H19N3O4/c1-13-5-3-4-6-18(13)29-19-11-17(20(28-2)9-15(19)12-23)25-21(26)10-16(14-7-8-14)24-22(25)27/h3-6,9-11,14H,7-8H2,1-2H3,(H,24,27)
InChIKeySOJWNXMPMGCISG-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.38
Rot. Bonds5

About 4-(6-cyclopropyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile

4-(6-cyclopropyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile (PubChem CID 156716064) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is 4-(6-cyclopropyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile.

Molecular Properties

Compound Name4-(6-cyclopropyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile
PubChem CID156716064
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name4-(6-cyclopropyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile
SMILESCOc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(C2CC2)[nH]c1=O
InChIInChI=1S/C22H19N3O4/c1-13-5-3-4-6-18(13)29-19-11-17(20(28-2)9-15(19)12-23)25-21(26)10-16(14-7-8-14)24-22(25)27/h3-6,9-11,14H,7-8H2,1-2H3,(H,24,27)
InChIKeySOJWNXMPMGCISG-UHFFFAOYSA-N
XLogP3.38
TPSA97.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile
CID 156716012
4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzenecarbonitrile
CID 156716029
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-phenoxybenzonitrile
CID 23523819
4-(4-(Difluoromethyl)-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-5-methoxy-2-(o-tolyloxy)benzonitrile
CID 156210356
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-iodo-2-(2-methylphenoxy)benzonitrile
CID 156716019
(+)-4-(4-Bromo-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-5-methoxy-2-(o-tolyloxy)benzonitrile
CID 156716021
4-(4-(Difluoro(phenyl)methyl)-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-5-methoxy-2-(o-tolyloxy)benzonitrile
CID 156716022
(+)-4-(2,6-Dioxo-4-(perfluoroethyl)-3,6-dihydropyrimidin-1(2H)-yl)-5-methoxy-2-(o-tolyloxy)benzonitrile
CID 156716035
(+)-4-(2,6-Dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl)-2-(o-tolyloxy)-5-(trifluoromethoxy)benzonitrile
CID 156716054
3-[4-cyano-2-methoxy-5-(2-methylphenoxy)phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 156716065
5-Methoxy-4-(4-(methylsulfonyl)-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-2-(o-tolyloxy)benzonitrile
CID 156716069
4-(2,6-Dioxo-4-phenyl-3,6-dihydropyrimidin-1(2H)-yl)-5-methoxy-2-(o-tolyloxy)benzonitrile
CID 156716077

Frequently Asked Questions

What is the IUPAC name of 4-(6-cyclopropyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile?
The IUPAC name of 4-(6-cyclopropyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile (CID 156716064) is 4-(6-cyclopropyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile.
What is the SMILES notation for 4-(6-cyclopropyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile?
The canonical SMILES for 4-(6-cyclopropyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile is COc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(C2CC2)[nH]c1=O.
What is the InChIKey of 4-(6-cyclopropyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile?
The InChIKey is SOJWNXMPMGCISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-13-5-3-4-6-18(13)29-19-11-17(20(28-2)9-15(19)12-23)25-21(26)10-16(14-7-8-14)24-22(25)27/h3-6,9-11,14H,7-8H2,1-2H3,(H,24,27).
What are the key properties of 4-(6-cyclopropyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile?
4-(6-cyclopropyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile has a molecular weight of 389.41 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-cyclopropyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-methoxy-2-(2-methylphenoxy)benzonitrile is sourced from PubChem (CID 156716064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).