3-[[5-(3-chloro-4-morpholin-4-ylphenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]methoxy]benzonitrile

C23H21ClN4O3 — CID 136644893

IUPAC3-[[5-(3-chloro-4-morpholin-4-ylphenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]methoxy]benzonitrile
SMILESCc1nc(COc2cccc(C#N)c2)[nH]c(=O)c1-c1ccc(N2CCOCC2)c(Cl)c1
InChIInChI=1S/C23H21ClN4O3/c1-15-22(17-5-6-20(19(24)12-17)28-7-9-30-10-8-28)23(29)27-21(26-15)14-31-18-4-2-3-16(11-18)13-25/h2-6,11-12H,7-10,14H2,1H3,(H,26,27,29)
InChIKeyDUZFAOIDLGBFHZ-UHFFFAOYSA-N
MW436.90 g/mol
LogP3.69
Rot. Bonds5

About 3-[[5-(3-chloro-4-morpholin-4-ylphenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]methoxy]benzonitrile

3-[[5-(3-chloro-4-morpholin-4-ylphenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]methoxy]benzonitrile (PubChem CID 136644893) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is 3-[[5-(3-chloro-4-morpholin-4-ylphenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-[[5-(3-chloro-4-morpholin-4-ylphenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]methoxy]benzonitrile
PubChem CID136644893
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Name3-[[5-(3-chloro-4-morpholin-4-ylphenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]methoxy]benzonitrile
SMILESCc1nc(COc2cccc(C#N)c2)[nH]c(=O)c1-c1ccc(N2CCOCC2)c(Cl)c1
InChIInChI=1S/C23H21ClN4O3/c1-15-22(17-5-6-20(19(24)12-17)28-7-9-30-10-8-28)23(29)27-21(26-15)14-31-18-4-2-3-16(11-18)13-25/h2-6,11-12H,7-10,14H2,1H3,(H,26,27,29)
InChIKeyDUZFAOIDLGBFHZ-UHFFFAOYSA-N
XLogP3.69
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[5-(3-chloro-4-morpholin-4-ylphenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]methoxy]benzonitrile with MolForge

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Related Compounds

3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)methoxy]benzonitrile
CID 156870480
3-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-iodophenoxy)methyl]-6-methylpyrimidin-4-one
CID 137402511
2-[[4-(2-morpholin-4-yl-3-pyridinyl)phenoxy]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 167860784
3-[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]oxybenzonitrile
CID 118164669
methyl 8-chloro-4-(3-cyanophenyl)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylate
CID 58527409
3-[2-(3-oxomorpholin-4-yl)ethoxy]benzonitrile
CID 79468674
N-(5-chloro-2-morpholin-4-ylphenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 27286537
4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile
CID 114481500
3-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzonitrile
CID 25477722
3-chloro-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile
CID 136536726
N-(5-chloro-2-morpholin-4-ylphenyl)-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 27895508
1-(3-chloro-2-pyridinyl)-3-methylpiperazine;4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)benzonitrile
CID 142990648

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-chloro-4-morpholin-4-ylphenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]methoxy]benzonitrile?
The IUPAC name of 3-[[5-(3-chloro-4-morpholin-4-ylphenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]methoxy]benzonitrile (CID 136644893) is 3-[[5-(3-chloro-4-morpholin-4-ylphenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]methoxy]benzonitrile.
What is the SMILES notation for 3-[[5-(3-chloro-4-morpholin-4-ylphenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]methoxy]benzonitrile?
The canonical SMILES for 3-[[5-(3-chloro-4-morpholin-4-ylphenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]methoxy]benzonitrile is Cc1nc(COc2cccc(C#N)c2)[nH]c(=O)c1-c1ccc(N2CCOCC2)c(Cl)c1.
What is the InChIKey of 3-[[5-(3-chloro-4-morpholin-4-ylphenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]methoxy]benzonitrile?
The InChIKey is DUZFAOIDLGBFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-15-22(17-5-6-20(19(24)12-17)28-7-9-30-10-8-28)23(29)27-21(26-15)14-31-18-4-2-3-16(11-18)13-25/h2-6,11-12H,7-10,14H2,1H3,(H,26,27,29).
What are the key properties of 3-[[5-(3-chloro-4-morpholin-4-ylphenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]methoxy]benzonitrile?
3-[[5-(3-chloro-4-morpholin-4-ylphenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]methoxy]benzonitrile has a molecular weight of 436.90 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-chloro-4-morpholin-4-ylphenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]methoxy]benzonitrile is sourced from PubChem (CID 136644893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).