N-ethyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide

C25H29FN4O2 — CID 59421287

IUPACN-ethyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
SMILESCCN(Cc1cccc(C)c1)C(=O)c1cnc(NCCCOC)nc1-c1ccccc1F
InChIInChI=1S/C25H29FN4O2/c1-4-30(17-19-10-7-9-18(2)15-19)24(31)21-16-28-25(27-13-8-14-32-3)29-23(21)20-11-5-6-12-22(20)26/h5-7,9-12,15-16H,4,8,13-14,17H2,1-3H3,(H,27,28,29)
InChIKeyOXZHFEFATJBROG-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.70
Rot. Bonds10

About N-ethyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide

N-ethyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide (PubChem CID 59421287) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is N-ethyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
PubChem CID59421287
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC NameN-ethyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
SMILESCCN(Cc1cccc(C)c1)C(=O)c1cnc(NCCCOC)nc1-c1ccccc1F
InChIInChI=1S/C25H29FN4O2/c1-4-30(17-19-10-7-9-18(2)15-19)24(31)21-16-28-25(27-13-8-14-32-3)29-23(21)20-11-5-6-12-22(20)26/h5-7,9-12,15-16H,4,8,13-14,17H2,1-3H3,(H,27,28,29)
InChIKeyOXZHFEFATJBROG-UHFFFAOYSA-N
XLogP4.70
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide?
The IUPAC name of N-ethyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide (CID 59421287) is N-ethyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-ethyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-ethyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide is CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCCCOC)nc1-c1ccccc1F.
What is the InChIKey of N-ethyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide?
The InChIKey is OXZHFEFATJBROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-4-30(17-19-10-7-9-18(2)15-19)24(31)21-16-28-25(27-13-8-14-32-3)29-23(21)20-11-5-6-12-22(20)26/h5-7,9-12,15-16H,4,8,13-14,17H2,1-3H3,(H,27,28,29).
What are the key properties of N-ethyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide?
N-ethyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide has a molecular weight of 436.53 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 59421287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).