N-(3-cyanophenyl)-6-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide

C21H19N5O3 — CID 109353666

IUPACN-(3-cyanophenyl)-6-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide
SMILESCOc1ccc(OCCNc2cc(C(=O)Nc3cccc(C#N)c3)ncn2)cc1
InChIInChI=1S/C21H19N5O3/c1-28-17-5-7-18(8-6-17)29-10-9-23-20-12-19(24-14-25-20)21(27)26-16-4-2-3-15(11-16)13-22/h2-8,11-12,14H,9-10H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyHIKSWECNOJZUNJ-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.10
Rot. Bonds8

About N-(3-cyanophenyl)-6-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide

N-(3-cyanophenyl)-6-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide (PubChem CID 109353666) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is N-(3-cyanophenyl)-6-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-6-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide
PubChem CID109353666
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC NameN-(3-cyanophenyl)-6-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide
SMILESCOc1ccc(OCCNc2cc(C(=O)Nc3cccc(C#N)c3)ncn2)cc1
InChIInChI=1S/C21H19N5O3/c1-28-17-5-7-18(8-6-17)29-10-9-23-20-12-19(24-14-25-20)21(27)26-16-4-2-3-15(11-16)13-22/h2-8,11-12,14H,9-10H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyHIKSWECNOJZUNJ-UHFFFAOYSA-N
XLogP3.10
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyanophenyl)-6-[2-(dimethylamino)ethylamino]pyrimidine-4-carboxamide
CID 109344224
6-(tert-butylamino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide
CID 109353836
6-(benzylamino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide
CID 109346612
N-(4-cyanophenyl)-6-(3-methoxypropylamino)pyrimidine-4-carboxamide
CID 109343279
N-(3-cyanophenyl)-6-[2-(4-fluorophenyl)ethylamino]pyrimidine-4-carboxamide
CID 109351078
6-(3-cyanoanilino)-N-(4-ethoxyphenyl)pyrimidine-4-carboxamide
CID 109359085
6-[2-(4-methoxyphenoxy)ethylamino]-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4-carboxamide
CID 109353668
N-(3-cyanophenyl)-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109350268
6-(3-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide
CID 109359281
N-(3-cyanophenyl)-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide
CID 112853183
6-(4-acetamidoanilino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide
CID 109359458
N-cyclopentyl-6-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide
CID 109341446

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-6-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-6-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide (CID 109353666) is N-(3-cyanophenyl)-6-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-6-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-6-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide is COc1ccc(OCCNc2cc(C(=O)Nc3cccc(C#N)c3)ncn2)cc1.
What is the InChIKey of N-(3-cyanophenyl)-6-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide?
The InChIKey is HIKSWECNOJZUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-28-17-5-7-18(8-6-17)29-10-9-23-20-12-19(24-14-25-20)21(27)26-16-4-2-3-15(11-16)13-22/h2-8,11-12,14H,9-10H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of N-(3-cyanophenyl)-6-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide?
N-(3-cyanophenyl)-6-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide has a molecular weight of 389.42 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-6-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109353666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).