5-[[3,5-diethoxy-4-[4-[(2-fluoroethylamino)methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine

C24H30FN5O2 — CID 22636837

IUPAC5-[[3,5-diethoxy-4-[4-[(2-fluoroethylamino)methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine
SMILESCCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-c1ccc(CNCCF)cc1
InChIInChI=1S/C24H30FN5O2/c1-3-31-20-12-17(11-19-15-29-24(27)30-23(19)26)13-21(32-4-2)22(20)18-7-5-16(6-8-18)14-28-10-9-25/h5-8,12-13,15,28H,3-4,9-11,14H2,1-2H3,(H4,26,27,29,30)
InChIKeyUUXHPNYVQLBTPH-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.76
Rot. Bonds11

About 5-[[3,5-diethoxy-4-[4-[(2-fluoroethylamino)methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine

5-[[3,5-diethoxy-4-[4-[(2-fluoroethylamino)methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 22636837) has the molecular formula C24H30FN5O2 and a molecular weight of 439.54 g/mol. Its IUPAC name is 5-[[3,5-diethoxy-4-[4-[(2-fluoroethylamino)methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[3,5-diethoxy-4-[4-[(2-fluoroethylamino)methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID22636837
Molecular FormulaC24H30FN5O2
Molecular Weight439.54 g/mol
Exact Mass439.24
IUPAC Name5-[[3,5-diethoxy-4-[4-[(2-fluoroethylamino)methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine
SMILESCCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-c1ccc(CNCCF)cc1
InChIInChI=1S/C24H30FN5O2/c1-3-31-20-12-17(11-19-15-29-24(27)30-23(19)26)13-21(32-4-2)22(20)18-7-5-16(6-8-18)14-28-10-9-25/h5-8,12-13,15,28H,3-4,9-11,14H2,1-2H3,(H4,26,27,29,30)
InChIKeyUUXHPNYVQLBTPH-UHFFFAOYSA-N
XLogP3.76
TPSA108.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 5-[[3,5-diethoxy-4-[4-[(2-fluoroethylamino)methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[3,5-diethoxy-4-[4-[(2-fluoroethylamino)methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine (CID 22636837) is 5-[[3,5-diethoxy-4-[4-[(2-fluoroethylamino)methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[3,5-diethoxy-4-[4-[(2-fluoroethylamino)methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[3,5-diethoxy-4-[4-[(2-fluoroethylamino)methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine is CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-c1ccc(CNCCF)cc1.
What is the InChIKey of 5-[[3,5-diethoxy-4-[4-[(2-fluoroethylamino)methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is UUXHPNYVQLBTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O2/c1-3-31-20-12-17(11-19-15-29-24(27)30-23(19)26)13-21(32-4-2)22(20)18-7-5-16(6-8-18)14-28-10-9-25/h5-8,12-13,15,28H,3-4,9-11,14H2,1-2H3,(H4,26,27,29,30).
What are the key properties of 5-[[3,5-diethoxy-4-[4-[(2-fluoroethylamino)methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine?
5-[[3,5-diethoxy-4-[4-[(2-fluoroethylamino)methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 439.54 g/mol, XLogP of 3.76, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-diethoxy-4-[4-[(2-fluoroethylamino)methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 22636837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).