(4R)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-N-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

C23H24FN3O4 — CID 27087934

IUPAC(4R)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-N-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESC=CCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(F)cc2)cc1OCC
InChIInChI=1S/C23H24FN3O4/c1-4-12-31-18-11-6-15(13-19(18)30-5-2)21-20(14(3)25-23(29)27-21)22(28)26-17-9-7-16(24)8-10-17/h4,6-11,13,21H,1,5,12H2,2-3H3,(H,26,28)(H2,25,27,29)/t21-/m1/s1
InChIKeyDLLPTZZWVNOYHK-OAQYLSRUSA-N
MW425.46 g/mol
LogP4.06
Rot. Bonds8

About (4R)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-N-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4R)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-N-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 27087934) has the molecular formula C23H24FN3O4 and a molecular weight of 425.46 g/mol. Its IUPAC name is (4R)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-N-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-N-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID27087934
Molecular FormulaC23H24FN3O4
Molecular Weight425.46 g/mol
Exact Mass425.18
IUPAC Name(4R)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-N-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESC=CCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(F)cc2)cc1OCC
InChIInChI=1S/C23H24FN3O4/c1-4-12-31-18-11-6-15(13-19(18)30-5-2)21-20(14(3)25-23(29)27-21)22(28)26-17-9-7-16(24)8-10-17/h4,6-11,13,21H,1,5,12H2,2-3H3,(H,26,28)(H2,25,27,29)/t21-/m1/s1
InChIKeyDLLPTZZWVNOYHK-OAQYLSRUSA-N
XLogP4.06
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-N-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-N-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 27087934) is (4R)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-N-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-N-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-N-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is C=CCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(F)cc2)cc1OCC.
What is the InChIKey of (4R)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-N-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is DLLPTZZWVNOYHK-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H24FN3O4/c1-4-12-31-18-11-6-15(13-19(18)30-5-2)21-20(14(3)25-23(29)27-21)22(28)26-17-9-7-16(24)8-10-17/h4,6-11,13,21H,1,5,12H2,2-3H3,(H,26,28)(H2,25,27,29)/t21-/m1/s1.
What are the key properties of (4R)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-N-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-N-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 425.46 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-N-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 27087934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).