3-[[4-[6-(3-chloroanilino)pyrimidin-4-yl]pyrimidin-2-yl]amino]propan-1-ol

C17H17ClN6O — CID 16746083

IUPAC3-[[4-[6-(3-chloroanilino)pyrimidin-4-yl]pyrimidin-2-yl]amino]propan-1-ol
SMILESOCCCNc1nccc(-c2cc(Nc3cccc(Cl)c3)ncn2)n1
InChIInChI=1S/C17H17ClN6O/c18-12-3-1-4-13(9-12)23-16-10-15(21-11-22-16)14-5-7-20-17(24-14)19-6-2-8-25/h1,3-5,7,9-11,25H,2,6,8H2,(H,19,20,24)(H,21,22,23)
InChIKeyGIYJWNPAJFHPEI-UHFFFAOYSA-N
MW356.82 g/mol
LogP3.12
Rot. Bonds7

About 3-[[4-[6-(3-chloroanilino)pyrimidin-4-yl]pyrimidin-2-yl]amino]propan-1-ol

3-[[4-[6-(3-chloroanilino)pyrimidin-4-yl]pyrimidin-2-yl]amino]propan-1-ol (PubChem CID 16746083) has the molecular formula C17H17ClN6O and a molecular weight of 356.82 g/mol. Its IUPAC name is 3-[[4-[6-(3-chloroanilino)pyrimidin-4-yl]pyrimidin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-[6-(3-chloroanilino)pyrimidin-4-yl]pyrimidin-2-yl]amino]propan-1-ol
PubChem CID16746083
Molecular FormulaC17H17ClN6O
Molecular Weight356.82 g/mol
Exact Mass356.12
IUPAC Name3-[[4-[6-(3-chloroanilino)pyrimidin-4-yl]pyrimidin-2-yl]amino]propan-1-ol
SMILESOCCCNc1nccc(-c2cc(Nc3cccc(Cl)c3)ncn2)n1
InChIInChI=1S/C17H17ClN6O/c18-12-3-1-4-13(9-12)23-16-10-15(21-11-22-16)14-5-7-20-17(24-14)19-6-2-8-25/h1,3-5,7,9-11,25H,2,6,8H2,(H,19,20,24)(H,21,22,23)
InChIKeyGIYJWNPAJFHPEI-UHFFFAOYSA-N
XLogP3.12
TPSA95.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.82
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[4-[6-(3-chloroanilino)pyrimidin-4-yl]pyrimidin-2-yl]amino]propan-1-ol with MolForge

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Related Compounds

Cgp-60474
CID 644215
Bisanilinopyrimidine, 9h
CID 70702155
Pyrazine-Pyridine Biheteroaryl 38
CID 5330368
3-((5-(6-((3-Chlorophenyl)amino)pyrazinyl)-3-pyridinyl)amino)-1-propanol
CID 5330387
Pyrazine-Pyridine Biheteroaryl 39
CID 5330388
Pyrazine-Pyridine Biheteroaryl 70
CID 5330394
3-[(6-{6-[(3-Chlorophenyl)amino]pyrazin-2-yl}pyrazin-2-yl)amino]propan-1-ol
CID 5330401
Pyrazine-Pyridine deriv. 47
CID 5330403
Pyrazine-Pyridine deriv. 51
CID 5330404
3-[[2-(Butylamino)-5-pyridin-2-ylpyrimidin-4-yl]amino]propan-1-ol
CID 72793042
4-(2-(4-(2-Aminoethyl)Piperazin-1-Yl)Pyridin-4-Yl)-N-(3-Chloro-4-Methylphenyl)Pyrimidin-2-Amine
CID 656967
2-{4-[5-Chloro-6-Methyl-2-(Pyridin-2-Yl)pyrimidin-4-Yl]piperazin-1-Yl}ethanol
CID 2795593

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[6-(3-chloroanilino)pyrimidin-4-yl]pyrimidin-2-yl]amino]propan-1-ol?
The IUPAC name of 3-[[4-[6-(3-chloroanilino)pyrimidin-4-yl]pyrimidin-2-yl]amino]propan-1-ol (CID 16746083) is 3-[[4-[6-(3-chloroanilino)pyrimidin-4-yl]pyrimidin-2-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[4-[6-(3-chloroanilino)pyrimidin-4-yl]pyrimidin-2-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[4-[6-(3-chloroanilino)pyrimidin-4-yl]pyrimidin-2-yl]amino]propan-1-ol is OCCCNc1nccc(-c2cc(Nc3cccc(Cl)c3)ncn2)n1.
What is the InChIKey of 3-[[4-[6-(3-chloroanilino)pyrimidin-4-yl]pyrimidin-2-yl]amino]propan-1-ol?
The InChIKey is GIYJWNPAJFHPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O/c18-12-3-1-4-13(9-12)23-16-10-15(21-11-22-16)14-5-7-20-17(24-14)19-6-2-8-25/h1,3-5,7,9-11,25H,2,6,8H2,(H,19,20,24)(H,21,22,23).
What are the key properties of 3-[[4-[6-(3-chloroanilino)pyrimidin-4-yl]pyrimidin-2-yl]amino]propan-1-ol?
3-[[4-[6-(3-chloroanilino)pyrimidin-4-yl]pyrimidin-2-yl]amino]propan-1-ol has a molecular weight of 356.82 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[6-(3-chloroanilino)pyrimidin-4-yl]pyrimidin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 16746083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).