(4R)-6-tert-butyl-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile

C24H26FN3O3 — CID 126373400

IUPAC(4R)-6-tert-butyl-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCCOc1cc([C@H]2NC(=O)NC(C(C)(C)C)=C2C#N)ccc1OCc1ccccc1F
InChIInChI=1S/C24H26FN3O3/c1-5-30-20-12-15(10-11-19(20)31-14-16-8-6-7-9-18(16)25)21-17(13-26)22(24(2,3)4)28-23(29)27-21/h6-12,21H,5,14H2,1-4H3,(H2,27,28,29)/t21-/m1/s1
InChIKeyKWGJWHLANXPGLQ-OAQYLSRUSA-N
MW423.49 g/mol
LogP4.98
Rot. Bonds6

About (4R)-6-tert-butyl-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile

(4R)-6-tert-butyl-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile (PubChem CID 126373400) has the molecular formula C24H26FN3O3 and a molecular weight of 423.49 g/mol. Its IUPAC name is (4R)-6-tert-butyl-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name(4R)-6-tert-butyl-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
PubChem CID126373400
Molecular FormulaC24H26FN3O3
Molecular Weight423.49 g/mol
Exact Mass423.20
IUPAC Name(4R)-6-tert-butyl-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCCOc1cc([C@H]2NC(=O)NC(C(C)(C)C)=C2C#N)ccc1OCc1ccccc1F
InChIInChI=1S/C24H26FN3O3/c1-5-30-20-12-15(10-11-19(20)31-14-16-8-6-7-9-18(16)25)21-17(13-26)22(24(2,3)4)28-23(29)27-21/h6-12,21H,5,14H2,1-4H3,(H2,27,28,29)/t21-/m1/s1
InChIKeyKWGJWHLANXPGLQ-OAQYLSRUSA-N
XLogP4.98
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-6-tert-butyl-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126374406
(4S)-6-tert-butyl-4-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126374431
(4S)-6-tert-butyl-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126376810
methyl 4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846709
(4S)-6-tert-butyl-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126373110
(4R)-6-tert-butyl-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126375204
(4R)-6-tert-butyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126372567
(4S)-6-tert-butyl-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126372647
2-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 5082076
ethyl 6-butyl-4-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846636
propyl 4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846413
(4S)-6-tert-butyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126373393

Frequently Asked Questions

What is the IUPAC name of (4R)-6-tert-butyl-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The IUPAC name of (4R)-6-tert-butyl-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile (CID 126373400) is (4R)-6-tert-butyl-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for (4R)-6-tert-butyl-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for (4R)-6-tert-butyl-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile is CCOc1cc([C@H]2NC(=O)NC(C(C)(C)C)=C2C#N)ccc1OCc1ccccc1F.
What is the InChIKey of (4R)-6-tert-butyl-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The InChIKey is KWGJWHLANXPGLQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26FN3O3/c1-5-30-20-12-15(10-11-19(20)31-14-16-8-6-7-9-18(16)25)21-17(13-26)22(24(2,3)4)28-23(29)27-21/h6-12,21H,5,14H2,1-4H3,(H2,27,28,29)/t21-/m1/s1.
What are the key properties of (4R)-6-tert-butyl-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
(4R)-6-tert-butyl-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile has a molecular weight of 423.49 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-tert-butyl-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 126373400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).