5-[[3-ethoxy-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-5-(methoxymethoxy)phenyl]methyl]pyrimidine-2,4-diamine

C26H32FN5O4 — CID 22636829

IUPAC5-[[3-ethoxy-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-5-(methoxymethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCCOc1cc(Cc2cnc(N)nc2N)cc(OCOC)c1-c1ccc(CN2CCOCC2)c(F)c1
InChIInChI=1S/C26H32FN5O4/c1-3-35-22-11-17(10-20-14-30-26(29)31-25(20)28)12-23(36-16-33-2)24(22)18-4-5-19(21(27)13-18)15-32-6-8-34-9-7-32/h4-5,11-14H,3,6-10,15-16H2,1-2H3,(H4,28,29,30,31)
InChIKeyWUAGNEUHOUOWMW-UHFFFAOYSA-N
MW497.57 g/mol
LogP3.25
Rot. Bonds10

About 5-[[3-ethoxy-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-5-(methoxymethoxy)phenyl]methyl]pyrimidine-2,4-diamine

5-[[3-ethoxy-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-5-(methoxymethoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 22636829) has the molecular formula C26H32FN5O4 and a molecular weight of 497.57 g/mol. Its IUPAC name is 5-[[3-ethoxy-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-5-(methoxymethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[3-ethoxy-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-5-(methoxymethoxy)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID22636829
Molecular FormulaC26H32FN5O4
Molecular Weight497.57 g/mol
Exact Mass497.24
IUPAC Name5-[[3-ethoxy-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-5-(methoxymethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCCOc1cc(Cc2cnc(N)nc2N)cc(OCOC)c1-c1ccc(CN2CCOCC2)c(F)c1
InChIInChI=1S/C26H32FN5O4/c1-3-35-22-11-17(10-20-14-30-26(29)31-25(20)28)12-23(36-16-33-2)24(22)18-4-5-19(21(27)13-18)15-32-6-8-34-9-7-32/h4-5,11-14H,3,6-10,15-16H2,1-2H3,(H4,28,29,30,31)
InChIKeyWUAGNEUHOUOWMW-UHFFFAOYSA-N
XLogP3.25
TPSA117.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 12752291
CID 12752291
CID 12752296
CID 12752296
CID 14999856
CID 14999856
CID 479082
CID 479082
CID 108754
CID 108754
CID 3234501
CID 3234501
CID 10709354
CID 10709354
CID 12752264
CID 12752264
CID 14434658
CID 14434658
CID 14999857
CID 14999857
CID 145981765
CID 145981765
CID 44573601
CID 44573601

Frequently Asked Questions

What is the IUPAC name of 5-[[3-ethoxy-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-5-(methoxymethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[3-ethoxy-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-5-(methoxymethoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 22636829) is 5-[[3-ethoxy-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-5-(methoxymethoxy)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[3-ethoxy-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-5-(methoxymethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[3-ethoxy-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-5-(methoxymethoxy)phenyl]methyl]pyrimidine-2,4-diamine is CCOc1cc(Cc2cnc(N)nc2N)cc(OCOC)c1-c1ccc(CN2CCOCC2)c(F)c1.
What is the InChIKey of 5-[[3-ethoxy-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-5-(methoxymethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is WUAGNEUHOUOWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O4/c1-3-35-22-11-17(10-20-14-30-26(29)31-25(20)28)12-23(36-16-33-2)24(22)18-4-5-19(21(27)13-18)15-32-6-8-34-9-7-32/h4-5,11-14H,3,6-10,15-16H2,1-2H3,(H4,28,29,30,31).
What are the key properties of 5-[[3-ethoxy-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-5-(methoxymethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
5-[[3-ethoxy-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-5-(methoxymethoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 497.57 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-ethoxy-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-5-(methoxymethoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 22636829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).