2-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine

C18H22Cl2FN5O — CID 23562945

IUPAC2-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine
SMILESNc1nc(NCCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)ncc1F
InChIInChI=1S/C18H22Cl2FN5O/c19-14-3-2-13(10-15(14)20)27-12-4-8-26(9-5-12)7-1-6-23-18-24-11-16(21)17(22)25-18/h2-3,10-12H,1,4-9H2,(H3,22,23,24,25)
InChIKeyHPIZTDHCRLTISL-UHFFFAOYSA-N
MW414.31 g/mol
LogP3.85
Rot. Bonds7

About 2-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine

2-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine (PubChem CID 23562945) has the molecular formula C18H22Cl2FN5O and a molecular weight of 414.31 g/mol. Its IUPAC name is 2-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine
PubChem CID23562945
Molecular FormulaC18H22Cl2FN5O
Molecular Weight414.31 g/mol
Exact Mass413.12
IUPAC Name2-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine
SMILESNc1nc(NCCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)ncc1F
InChIInChI=1S/C18H22Cl2FN5O/c19-14-3-2-13(10-15(14)20)27-12-4-8-26(9-5-12)7-1-6-23-18-24-11-16(21)17(22)25-18/h2-3,10-12H,1,4-9H2,(H3,22,23,24,25)
InChIKeyHPIZTDHCRLTISL-UHFFFAOYSA-N
XLogP3.85
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 53.85
H-Bond Donors ≤ 52
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 2-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine (CID 23562945) is 2-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine is Nc1nc(NCCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)ncc1F.
What is the InChIKey of 2-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine?
The InChIKey is HPIZTDHCRLTISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2FN5O/c19-14-3-2-13(10-15(14)20)27-12-4-8-26(9-5-12)7-1-6-23-18-24-11-16(21)17(22)25-18/h2-3,10-12H,1,4-9H2,(H3,22,23,24,25).
What are the key properties of 2-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine?
2-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine has a molecular weight of 414.31 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 23562945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).