4-N-(2-chloro-3-pyridinyl)-6-(4-ethylphenoxy)pyrimidine-4,5-diamine

C17H16ClN5O — CID 19154276

IUPAC4-N-(2-chloro-3-pyridinyl)-6-(4-ethylphenoxy)pyrimidine-4,5-diamine
SMILESCCc1ccc(Oc2ncnc(Nc3cccnc3Cl)c2N)cc1
InChIInChI=1S/C17H16ClN5O/c1-2-11-5-7-12(8-6-11)24-17-14(19)16(21-10-22-17)23-13-4-3-9-20-15(13)18/h3-10H,2,19H2,1H3,(H,21,22,23)
InChIKeyNIKHMQIZQRUVCQ-UHFFFAOYSA-N
MW341.80 g/mol
LogP4.21
Rot. Bonds5

About 4-N-(2-chloro-3-pyridinyl)-6-(4-ethylphenoxy)pyrimidine-4,5-diamine

4-N-(2-chloro-3-pyridinyl)-6-(4-ethylphenoxy)pyrimidine-4,5-diamine (PubChem CID 19154276) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is 4-N-(2-chloro-3-pyridinyl)-6-(4-ethylphenoxy)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(2-chloro-3-pyridinyl)-6-(4-ethylphenoxy)pyrimidine-4,5-diamine
PubChem CID19154276
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name4-N-(2-chloro-3-pyridinyl)-6-(4-ethylphenoxy)pyrimidine-4,5-diamine
SMILESCCc1ccc(Oc2ncnc(Nc3cccnc3Cl)c2N)cc1
InChIInChI=1S/C17H16ClN5O/c1-2-11-5-7-12(8-6-11)24-17-14(19)16(21-10-22-17)23-13-4-3-9-20-15(13)18/h3-10H,2,19H2,1H3,(H,21,22,23)
InChIKeyNIKHMQIZQRUVCQ-UHFFFAOYSA-N
XLogP4.21
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-N-(2-chloro-3-pyridinyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine
CID 19138859
6-(4-ethylphenoxy)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5-diamine
CID 22541998
6-(4-ethylphenoxy)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,5-diamine
CID 22540621
4-(4-ethylphenoxy)-6-(4-methoxyphenoxy)pyrimidin-5-amine
CID 19154279
6-(4-bromophenoxy)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine
CID 19147998
4-N-(2-ethoxyphenyl)-6-(4-methylphenoxy)pyrimidine-4,5-diamine
CID 19152653
6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine
CID 22544181
4-N-(2-chloro-3-pyridinyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23483005
6-(3,4-dimethylphenoxy)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine
CID 22544216
4-(4-chloro-3-methylphenoxy)-6-(4-ethylphenoxy)pyrimidin-5-amine
CID 19153248
6-(4-methoxyphenoxy)-4-N-(3-methyl-2-pyridinyl)pyrimidine-4,5-diamine
CID 19144708
6-N-(2-chloro-3-pyridinyl)-4-N,4-N-bis(2-methylpropyl)pyrimidine-4,5,6-triamine
CID 19141069

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chloro-3-pyridinyl)-6-(4-ethylphenoxy)pyrimidine-4,5-diamine?
The IUPAC name of 4-N-(2-chloro-3-pyridinyl)-6-(4-ethylphenoxy)pyrimidine-4,5-diamine (CID 19154276) is 4-N-(2-chloro-3-pyridinyl)-6-(4-ethylphenoxy)pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(2-chloro-3-pyridinyl)-6-(4-ethylphenoxy)pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(2-chloro-3-pyridinyl)-6-(4-ethylphenoxy)pyrimidine-4,5-diamine is CCc1ccc(Oc2ncnc(Nc3cccnc3Cl)c2N)cc1.
What is the InChIKey of 4-N-(2-chloro-3-pyridinyl)-6-(4-ethylphenoxy)pyrimidine-4,5-diamine?
The InChIKey is NIKHMQIZQRUVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O/c1-2-11-5-7-12(8-6-11)24-17-14(19)16(21-10-22-17)23-13-4-3-9-20-15(13)18/h3-10H,2,19H2,1H3,(H,21,22,23).
What are the key properties of 4-N-(2-chloro-3-pyridinyl)-6-(4-ethylphenoxy)pyrimidine-4,5-diamine?
4-N-(2-chloro-3-pyridinyl)-6-(4-ethylphenoxy)pyrimidine-4,5-diamine has a molecular weight of 341.80 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-chloro-3-pyridinyl)-6-(4-ethylphenoxy)pyrimidine-4,5-diamine is sourced from PubChem (CID 19154276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).