3-[[4-[2-[(5-chlorocyclohexa-1,3-dien-1-yl)amino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol

C18H20ClN5O — CID 163584512

IUPAC3-[[4-[2-[(5-chlorocyclohexa-1,3-dien-1-yl)amino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol
SMILESOCCCNc1cc(-c2ccnc(NC3=CC=CC(Cl)C3)n2)ccn1
InChIInChI=1S/C18H20ClN5O/c19-14-3-1-4-15(12-14)23-18-22-9-6-16(24-18)13-5-8-21-17(11-13)20-7-2-10-25/h1,3-6,8-9,11,14,25H,2,7,10,12H2,(H,20,21)(H,22,23,24)
InChIKeyGKJNWJOONQQDTR-UHFFFAOYSA-N
MW357.85 g/mol
LogP3.20
Rot. Bonds7

About 3-[[4-[2-[(5-chlorocyclohexa-1,3-dien-1-yl)amino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol

3-[[4-[2-[(5-chlorocyclohexa-1,3-dien-1-yl)amino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol (PubChem CID 163584512) has the molecular formula C18H20ClN5O and a molecular weight of 357.85 g/mol. Its IUPAC name is 3-[[4-[2-[(5-chlorocyclohexa-1,3-dien-1-yl)amino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-[2-[(5-chlorocyclohexa-1,3-dien-1-yl)amino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol
PubChem CID163584512
Molecular FormulaC18H20ClN5O
Molecular Weight357.85 g/mol
Exact Mass357.14
IUPAC Name3-[[4-[2-[(5-chlorocyclohexa-1,3-dien-1-yl)amino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol
SMILESOCCCNc1cc(-c2ccnc(NC3=CC=CC(Cl)C3)n2)ccn1
InChIInChI=1S/C18H20ClN5O/c19-14-3-1-4-15(12-14)23-18-22-9-6-16(24-18)13-5-8-21-17(11-13)20-7-2-10-25/h1,3-6,8-9,11,14,25H,2,7,10,12H2,(H,20,21)(H,22,23,24)
InChIKeyGKJNWJOONQQDTR-UHFFFAOYSA-N
XLogP3.20
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[(5-chlorocyclohexa-1,3-dien-1-yl)amino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol?
The IUPAC name of 3-[[4-[2-[(5-chlorocyclohexa-1,3-dien-1-yl)amino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol (CID 163584512) is 3-[[4-[2-[(5-chlorocyclohexa-1,3-dien-1-yl)amino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol.
What is the SMILES notation for 3-[[4-[2-[(5-chlorocyclohexa-1,3-dien-1-yl)amino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol?
The canonical SMILES for 3-[[4-[2-[(5-chlorocyclohexa-1,3-dien-1-yl)amino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol is OCCCNc1cc(-c2ccnc(NC3=CC=CC(Cl)C3)n2)ccn1.
What is the InChIKey of 3-[[4-[2-[(5-chlorocyclohexa-1,3-dien-1-yl)amino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol?
The InChIKey is GKJNWJOONQQDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O/c19-14-3-1-4-15(12-14)23-18-22-9-6-16(24-18)13-5-8-21-17(11-13)20-7-2-10-25/h1,3-6,8-9,11,14,25H,2,7,10,12H2,(H,20,21)(H,22,23,24).
What are the key properties of 3-[[4-[2-[(5-chlorocyclohexa-1,3-dien-1-yl)amino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol?
3-[[4-[2-[(5-chlorocyclohexa-1,3-dien-1-yl)amino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol has a molecular weight of 357.85 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[(5-chlorocyclohexa-1,3-dien-1-yl)amino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol is sourced from PubChem (CID 163584512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).