3-[[5-[6-(3-chloroanilino)pyrimidin-4-yl]-3-pyridinyl]amino]propan-1-ol

C18H18ClN5O — CID 5330397

IUPAC3-[[5-[6-(3-chloroanilino)pyrimidin-4-yl]-3-pyridinyl]amino]propan-1-ol
SMILESOCCCNc1cncc(-c2cc(Nc3cccc(Cl)c3)ncn2)c1
InChIInChI=1S/C18H18ClN5O/c19-14-3-1-4-15(8-14)24-18-9-17(22-12-23-18)13-7-16(11-20-10-13)21-5-2-6-25/h1,3-4,7-12,21,25H,2,5-6H2,(H,22,23,24)
InChIKeyWTFSXDHGBRHXPS-UHFFFAOYSA-N
MW355.83 g/mol
LogP3.73
Rot. Bonds7

About 3-[[5-[6-(3-chloroanilino)pyrimidin-4-yl]-3-pyridinyl]amino]propan-1-ol

3-[[5-[6-(3-chloroanilino)pyrimidin-4-yl]-3-pyridinyl]amino]propan-1-ol (PubChem CID 5330397) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is 3-[[5-[6-(3-chloroanilino)pyrimidin-4-yl]-3-pyridinyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[5-[6-(3-chloroanilino)pyrimidin-4-yl]-3-pyridinyl]amino]propan-1-ol
PubChem CID5330397
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name3-[[5-[6-(3-chloroanilino)pyrimidin-4-yl]-3-pyridinyl]amino]propan-1-ol
SMILESOCCCNc1cncc(-c2cc(Nc3cccc(Cl)c3)ncn2)c1
InChIInChI=1S/C18H18ClN5O/c19-14-3-1-4-15(8-14)24-18-9-17(22-12-23-18)13-7-16(11-20-10-13)21-5-2-6-25/h1,3-4,7-12,21,25H,2,5-6H2,(H,22,23,24)
InChIKeyWTFSXDHGBRHXPS-UHFFFAOYSA-N
XLogP3.73
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[6-(3-chloroanilino)pyrimidin-4-yl]-3-pyridinyl]amino]propan-1-ol?
The IUPAC name of 3-[[5-[6-(3-chloroanilino)pyrimidin-4-yl]-3-pyridinyl]amino]propan-1-ol (CID 5330397) is 3-[[5-[6-(3-chloroanilino)pyrimidin-4-yl]-3-pyridinyl]amino]propan-1-ol.
What is the SMILES notation for 3-[[5-[6-(3-chloroanilino)pyrimidin-4-yl]-3-pyridinyl]amino]propan-1-ol?
The canonical SMILES for 3-[[5-[6-(3-chloroanilino)pyrimidin-4-yl]-3-pyridinyl]amino]propan-1-ol is OCCCNc1cncc(-c2cc(Nc3cccc(Cl)c3)ncn2)c1.
What is the InChIKey of 3-[[5-[6-(3-chloroanilino)pyrimidin-4-yl]-3-pyridinyl]amino]propan-1-ol?
The InChIKey is WTFSXDHGBRHXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O/c19-14-3-1-4-15(8-14)24-18-9-17(22-12-23-18)13-7-16(11-20-10-13)21-5-2-6-25/h1,3-4,7-12,21,25H,2,5-6H2,(H,22,23,24).
What are the key properties of 3-[[5-[6-(3-chloroanilino)pyrimidin-4-yl]-3-pyridinyl]amino]propan-1-ol?
3-[[5-[6-(3-chloroanilino)pyrimidin-4-yl]-3-pyridinyl]amino]propan-1-ol has a molecular weight of 355.83 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[6-(3-chloroanilino)pyrimidin-4-yl]-3-pyridinyl]amino]propan-1-ol is sourced from PubChem (CID 5330397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).