N-[2-(4-methoxyphenoxy)ethyl]-6-(3-methylanilino)pyrimidine-4-carboxamide

C21H22N4O3 — CID 109353678

IUPACN-[2-(4-methoxyphenoxy)ethyl]-6-(3-methylanilino)pyrimidine-4-carboxamide
SMILESCOc1ccc(OCCNC(=O)c2cc(Nc3cccc(C)c3)ncn2)cc1
InChIInChI=1S/C21H22N4O3/c1-15-4-3-5-16(12-15)25-20-13-19(23-14-24-20)21(26)22-10-11-28-18-8-6-17(27-2)7-9-18/h3-9,12-14H,10-11H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyXCJNCVRCILSCNI-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.35
Rot. Bonds8

About N-[2-(4-methoxyphenoxy)ethyl]-6-(3-methylanilino)pyrimidine-4-carboxamide

N-[2-(4-methoxyphenoxy)ethyl]-6-(3-methylanilino)pyrimidine-4-carboxamide (PubChem CID 109353678) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[2-(4-methoxyphenoxy)ethyl]-6-(3-methylanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenoxy)ethyl]-6-(3-methylanilino)pyrimidine-4-carboxamide
PubChem CID109353678
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[2-(4-methoxyphenoxy)ethyl]-6-(3-methylanilino)pyrimidine-4-carboxamide
SMILESCOc1ccc(OCCNC(=O)c2cc(Nc3cccc(C)c3)ncn2)cc1
InChIInChI=1S/C21H22N4O3/c1-15-4-3-5-16(12-15)25-20-13-19(23-14-24-20)21(26)22-10-11-28-18-8-6-17(27-2)7-9-18/h3-9,12-14H,10-11H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyXCJNCVRCILSCNI-UHFFFAOYSA-N
XLogP3.35
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.35
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

N-[2-(3-methoxyphenyl)ethyl]-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 109351367
N-(3-methoxypropyl)-6-(4-methylanilino)pyrimidine-4-carboxamide
CID 109343362
3-[4-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-1-ol
CID 70187799
N-(2,5-dimethylphenyl)-6-(3-methoxyanilino)pyrimidine-4-carboxamide
CID 109356884
6-(3-methylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109355798
N-(furan-2-ylmethyl)-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 109346360
6-(3,4-dimethylanilino)-N-[2-(4-methoxyphenoxy)ethyl]pyridazine-3-carboxamide
CID 109124675
6-(3-bromoanilino)-N-[2-(dimethylamino)ethyl]pyrimidine-4-carboxamide
CID 109344377
N-(2-methoxyethyl)-6-(3-methylanilino)-2-phenylpyrimidine-4-carboxamide
CID 112853236
N-[2-(4-methoxyphenoxy)ethyl]-5-[(3-methylphenyl)methylamino]pyrazine-2-carboxamide
CID 109280392
N-cycloheptyl-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 109354049
6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4-carboxamide
CID 109342549

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenoxy)ethyl]-6-(3-methylanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-[2-(4-methoxyphenoxy)ethyl]-6-(3-methylanilino)pyrimidine-4-carboxamide (CID 109353678) is N-[2-(4-methoxyphenoxy)ethyl]-6-(3-methylanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(4-methoxyphenoxy)ethyl]-6-(3-methylanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(4-methoxyphenoxy)ethyl]-6-(3-methylanilino)pyrimidine-4-carboxamide is COc1ccc(OCCNC(=O)c2cc(Nc3cccc(C)c3)ncn2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenoxy)ethyl]-6-(3-methylanilino)pyrimidine-4-carboxamide?
The InChIKey is XCJNCVRCILSCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-15-4-3-5-16(12-15)25-20-13-19(23-14-24-20)21(26)22-10-11-28-18-8-6-17(27-2)7-9-18/h3-9,12-14H,10-11H2,1-2H3,(H,22,26)(H,23,24,25).
What are the key properties of N-[2-(4-methoxyphenoxy)ethyl]-6-(3-methylanilino)pyrimidine-4-carboxamide?
N-[2-(4-methoxyphenoxy)ethyl]-6-(3-methylanilino)pyrimidine-4-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenoxy)ethyl]-6-(3-methylanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109353678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).