N-[(2-fluorophenyl)methyl]-2-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide

C21H21FN4O3 — CID 109305399

IUPACN-[(2-fluorophenyl)methyl]-2-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide
SMILESCOc1ccc(OCCNc2nccc(C(=O)NCc3ccccc3F)n2)cc1
InChIInChI=1S/C21H21FN4O3/c1-28-16-6-8-17(9-7-16)29-13-12-24-21-23-11-10-19(26-21)20(27)25-14-15-4-2-3-5-18(15)22/h2-11H,12-14H2,1H3,(H,25,27)(H,23,24,26)
InChIKeyIRTRWJTUUNRDEX-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.05
Rot. Bonds9

About N-[(2-fluorophenyl)methyl]-2-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide

N-[(2-fluorophenyl)methyl]-2-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide (PubChem CID 109305399) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-2-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-2-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide
PubChem CID109305399
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC NameN-[(2-fluorophenyl)methyl]-2-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide
SMILESCOc1ccc(OCCNc2nccc(C(=O)NCc3ccccc3F)n2)cc1
InChIInChI=1S/C21H21FN4O3/c1-28-16-6-8-17(9-7-16)29-13-12-24-21-23-11-10-19(26-21)20(27)25-14-15-4-2-3-5-18(15)22/h2-11H,12-14H2,1H3,(H,25,27)(H,23,24,26)
InChIKeyIRTRWJTUUNRDEX-UHFFFAOYSA-N
XLogP3.05
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-fluorophenyl)ethylamino]-N-(3-methoxypropyl)pyrimidine-4-carboxamide
CID 109300183
N-[(2-fluorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109305403
2-[2-(4-chlorophenyl)ethylamino]-N-[(2-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109305390
N-[(2-chlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109305856
2-[(4-methoxyphenyl)methylamino]-N-(3-methoxypropyl)pyrimidine-4-carboxamide
CID 109300175
N-cyclopropyl-2-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide
CID 109295787
2-(3,4-dimethoxyanilino)-N-[(2-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109305458
methyl 4-[[4-[(2-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109305468
2-(cyclopropylamino)-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4-carboxamide
CID 109295590
2-[2-(2-fluorophenyl)ethylamino]-N-propan-2-ylpyrimidine-4-carboxamide
CID 109295360
N-[(2-fluorophenyl)methyl]-4-(4-methoxyanilino)pyridine-2-carboxamide
CID 109211205
2-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109306340

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-2-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-2-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide (CID 109305399) is N-[(2-fluorophenyl)methyl]-2-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-2-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-2-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide is COc1ccc(OCCNc2nccc(C(=O)NCc3ccccc3F)n2)cc1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-2-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide?
The InChIKey is IRTRWJTUUNRDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-28-16-6-8-17(9-7-16)29-13-12-24-21-23-11-10-19(26-21)20(27)25-14-15-4-2-3-5-18(15)22/h2-11H,12-14H2,1H3,(H,25,27)(H,23,24,26).
What are the key properties of N-[(2-fluorophenyl)methyl]-2-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide?
N-[(2-fluorophenyl)methyl]-2-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide has a molecular weight of 396.42 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-2-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109305399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).