2-[4-[(6R)-3-(4-methoxyphenyl)-4-methyl-5-(morpholine-4-carbonyl)-2-oxo-1,6-dihydropyrimidin-6-yl]phenoxy]acetonitrile

C25H26N4O5 — CID 41139205

IUPAC2-[4-[(6R)-3-(4-methoxyphenyl)-4-methyl-5-(morpholine-4-carbonyl)-2-oxo-1,6-dihydropyrimidin-6-yl]phenoxy]acetonitrile
SMILESCOc1ccc(N2C(=O)N[C@H](c3ccc(OCC#N)cc3)C(C(=O)N3CCOCC3)=C2C)cc1
InChIInChI=1S/C25H26N4O5/c1-17-22(24(30)28-12-15-33-16-13-28)23(18-3-7-21(8-4-18)34-14-11-26)27-25(31)29(17)19-5-9-20(32-2)10-6-19/h3-10,23H,12-16H2,1-2H3,(H,27,31)/t23-/m1/s1
InChIKeyLBUPNWMLOWTVIO-HSZRJFAPSA-N
MW462.51 g/mol
LogP3.00
Rot. Bonds6

About 2-[4-[(6R)-3-(4-methoxyphenyl)-4-methyl-5-(morpholine-4-carbonyl)-2-oxo-1,6-dihydropyrimidin-6-yl]phenoxy]acetonitrile

2-[4-[(6R)-3-(4-methoxyphenyl)-4-methyl-5-(morpholine-4-carbonyl)-2-oxo-1,6-dihydropyrimidin-6-yl]phenoxy]acetonitrile (PubChem CID 41139205) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is 2-[4-[(6R)-3-(4-methoxyphenyl)-4-methyl-5-(morpholine-4-carbonyl)-2-oxo-1,6-dihydropyrimidin-6-yl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(6R)-3-(4-methoxyphenyl)-4-methyl-5-(morpholine-4-carbonyl)-2-oxo-1,6-dihydropyrimidin-6-yl]phenoxy]acetonitrile
PubChem CID41139205
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name2-[4-[(6R)-3-(4-methoxyphenyl)-4-methyl-5-(morpholine-4-carbonyl)-2-oxo-1,6-dihydropyrimidin-6-yl]phenoxy]acetonitrile
SMILESCOc1ccc(N2C(=O)N[C@H](c3ccc(OCC#N)cc3)C(C(=O)N3CCOCC3)=C2C)cc1
InChIInChI=1S/C25H26N4O5/c1-17-22(24(30)28-12-15-33-16-13-28)23(18-3-7-21(8-4-18)34-14-11-26)27-25(31)29(17)19-5-9-20(32-2)10-6-19/h3-10,23H,12-16H2,1-2H3,(H,27,31)/t23-/m1/s1
InChIKeyLBUPNWMLOWTVIO-HSZRJFAPSA-N
XLogP3.00
TPSA104.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(6R)-3-(4-methoxyphenyl)-4-methyl-5-(morpholine-4-carbonyl)-2-oxo-1,6-dihydropyrimidin-6-yl]phenoxy]acetonitrile with MolForge

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Related Compounds

[6-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
CID 42994850
methyl 3-(4-methoxyphenyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 18171059
methyl (6S)-3-(4-methoxyphenyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449338
4-[(6R)-5-ethoxycarbonyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoate
CID 2537953
[(6R)-6-[4-(difluoromethoxy)phenyl]-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
CID 2382508
ethyl (6S)-6-[4-(cyanomethoxy)phenyl]-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9086188
methyl 3-(4-cyanophenyl)-6-[4-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42935356
2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetonitrile
CID 43243082
[5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridinyl]-morpholin-4-ylmethanone
CID 109184633
methyl 4-[4-methyl-3-(3-methylphenyl)-5-(morpholine-4-carbonyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
CID 42994807
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
CID 3980140
methyl 6-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 18291733

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6R)-3-(4-methoxyphenyl)-4-methyl-5-(morpholine-4-carbonyl)-2-oxo-1,6-dihydropyrimidin-6-yl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(6R)-3-(4-methoxyphenyl)-4-methyl-5-(morpholine-4-carbonyl)-2-oxo-1,6-dihydropyrimidin-6-yl]phenoxy]acetonitrile (CID 41139205) is 2-[4-[(6R)-3-(4-methoxyphenyl)-4-methyl-5-(morpholine-4-carbonyl)-2-oxo-1,6-dihydropyrimidin-6-yl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(6R)-3-(4-methoxyphenyl)-4-methyl-5-(morpholine-4-carbonyl)-2-oxo-1,6-dihydropyrimidin-6-yl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(6R)-3-(4-methoxyphenyl)-4-methyl-5-(morpholine-4-carbonyl)-2-oxo-1,6-dihydropyrimidin-6-yl]phenoxy]acetonitrile is COc1ccc(N2C(=O)N[C@H](c3ccc(OCC#N)cc3)C(C(=O)N3CCOCC3)=C2C)cc1.
What is the InChIKey of 2-[4-[(6R)-3-(4-methoxyphenyl)-4-methyl-5-(morpholine-4-carbonyl)-2-oxo-1,6-dihydropyrimidin-6-yl]phenoxy]acetonitrile?
The InChIKey is LBUPNWMLOWTVIO-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-17-22(24(30)28-12-15-33-16-13-28)23(18-3-7-21(8-4-18)34-14-11-26)27-25(31)29(17)19-5-9-20(32-2)10-6-19/h3-10,23H,12-16H2,1-2H3,(H,27,31)/t23-/m1/s1.
What are the key properties of 2-[4-[(6R)-3-(4-methoxyphenyl)-4-methyl-5-(morpholine-4-carbonyl)-2-oxo-1,6-dihydropyrimidin-6-yl]phenoxy]acetonitrile?
2-[4-[(6R)-3-(4-methoxyphenyl)-4-methyl-5-(morpholine-4-carbonyl)-2-oxo-1,6-dihydropyrimidin-6-yl]phenoxy]acetonitrile has a molecular weight of 462.51 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6R)-3-(4-methoxyphenyl)-4-methyl-5-(morpholine-4-carbonyl)-2-oxo-1,6-dihydropyrimidin-6-yl]phenoxy]acetonitrile is sourced from PubChem (CID 41139205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).