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

C18H18ClN5O — CID 19138859

IUPAC4-N-(2-chloro-3-pyridinyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine
SMILESCC(C)c1ccc(Oc2ncnc(Nc3cccnc3Cl)c2N)cc1
InChIInChI=1S/C18H18ClN5O/c1-11(2)12-5-7-13(8-6-12)25-18-15(20)17(22-10-23-18)24-14-4-3-9-21-16(14)19/h3-11H,20H2,1-2H3,(H,22,23,24)
InChIKeyAFLOORKSORYOCB-UHFFFAOYSA-N
MW355.83 g/mol
LogP4.77
Rot. Bonds5

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

4-N-(2-chloro-3-pyridinyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine (PubChem CID 19138859) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is 4-N-(2-chloro-3-pyridinyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(2-chloro-3-pyridinyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine
PubChem CID19138859
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name4-N-(2-chloro-3-pyridinyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine
SMILESCC(C)c1ccc(Oc2ncnc(Nc3cccnc3Cl)c2N)cc1
InChIInChI=1S/C18H18ClN5O/c1-11(2)12-5-7-13(8-6-12)25-18-15(20)17(22-10-23-18)24-14-4-3-9-21-16(14)19/h3-11H,20H2,1-2H3,(H,22,23,24)
InChIKeyAFLOORKSORYOCB-UHFFFAOYSA-N
XLogP4.77
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 54.77
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-ethylphenoxy)pyrimidine-4,5-diamine
CID 19154276
4-N-(2-chloro-3-pyridinyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine
CID 19134754
4-N-(3,5-dimethylphenyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine
CID 22540925
4-(2-phenylhydrazinyl)-6-(4-propan-2-ylphenoxy)pyrimidin-5-amine
CID 19138730
6-(4-propan-2-ylphenoxy)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5-diamine
CID 19138835
6-N-(2-chloro-3-pyridinyl)-4-N,4-N-bis(2-methylpropyl)pyrimidine-4,5,6-triamine
CID 19141069
6-(4-bromophenoxy)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine
CID 19147998
4-N-(4-propan-2-ylphenyl)-6-quinolin-8-yloxypyrimidine-4,5-diamine
CID 22547806
4-N-(4-phenoxyphenyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine
CID 19134746
6-(4-methoxyphenoxy)-4-N-(3-methyl-2-pyridinyl)pyrimidine-4,5-diamine
CID 19144708
N-(2-chloro-3-pyridinyl)-5-nitro-6-phenoxypyrimidin-4-amine
CID 22537398
4-N-(2-chloro-3-pyridinyl)-6-N-(4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19149079

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chloro-3-pyridinyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine?
The IUPAC name of 4-N-(2-chloro-3-pyridinyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine (CID 19138859) is 4-N-(2-chloro-3-pyridinyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(2-chloro-3-pyridinyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(2-chloro-3-pyridinyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine is CC(C)c1ccc(Oc2ncnc(Nc3cccnc3Cl)c2N)cc1.
What is the InChIKey of 4-N-(2-chloro-3-pyridinyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine?
The InChIKey is AFLOORKSORYOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O/c1-11(2)12-5-7-13(8-6-12)25-18-15(20)17(22-10-23-18)24-14-4-3-9-21-16(14)19/h3-11H,20H2,1-2H3,(H,22,23,24).
What are the key properties of 4-N-(2-chloro-3-pyridinyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine?
4-N-(2-chloro-3-pyridinyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine has a molecular weight of 355.83 g/mol, XLogP of 4.77, 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-propan-2-ylphenoxy)pyrimidine-4,5-diamine is sourced from PubChem (CID 19138859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).