2,4-diamino-6-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile

C20H17ClFN5O2 — CID 169397752

IUPAC2,4-diamino-6-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
SMILESCCOc1cc(-c2nc(N)nc(N)c2C#N)ccc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C20H17ClFN5O2/c1-2-28-17-7-11(18-14(9-23)19(24)27-20(25)26-18)4-6-16(17)29-10-12-3-5-13(22)8-15(12)21/h3-8H,2,10H2,1H3,(H4,24,25,26,27)
InChIKeyODIYUSKDXBDEJQ-UHFFFAOYSA-N
MW413.84 g/mol
LogP3.95
Rot. Bonds6

About 2,4-diamino-6-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile (PubChem CID 169397752) has the molecular formula C20H17ClFN5O2 and a molecular weight of 413.84 g/mol. Its IUPAC name is 2,4-diamino-6-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
PubChem CID169397752
Molecular FormulaC20H17ClFN5O2
Molecular Weight413.84 g/mol
Exact Mass413.11
IUPAC Name2,4-diamino-6-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
SMILESCCOc1cc(-c2nc(N)nc(N)c2C#N)ccc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C20H17ClFN5O2/c1-2-28-17-7-11(18-14(9-23)19(24)27-20(25)26-18)4-6-16(17)29-10-12-3-5-13(22)8-15(12)21/h3-8H,2,10H2,1H3,(H4,24,25,26,27)
InChIKeyODIYUSKDXBDEJQ-UHFFFAOYSA-N
XLogP3.95
TPSA120.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-diamino-6-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397798
2,4-diamino-6-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397756
2,4-diamino-6-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397178
2,4-diamino-6-(3-ethoxy-4-hydroxyphenyl)pyrimidine-5-carbonitrile
CID 169396033
2,4-diamino-6-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397388
[5-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenyl]methyl acetate
CID 169397574
2,4-diamino-6-(4-cyclopentyloxy-3-ethoxyphenyl)pyrimidine-5-carbonitrile
CID 169396983
2,4-diamino-6-[4-[(2,5-difluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169396479
2,4-diamino-6-[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile
CID 169397903
2,4-diamino-6-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169396730
2,4-diamino-6-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397049
2,4-diamino-6-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169398026

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile (CID 169397752) is 2,4-diamino-6-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile is CCOc1cc(-c2nc(N)nc(N)c2C#N)ccc1OCc1ccc(F)cc1Cl.
What is the InChIKey of 2,4-diamino-6-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile?
The InChIKey is ODIYUSKDXBDEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O2/c1-2-28-17-7-11(18-14(9-23)19(24)27-20(25)26-18)4-6-16(17)29-10-12-3-5-13(22)8-15(12)21/h3-8H,2,10H2,1H3,(H4,24,25,26,27).
What are the key properties of 2,4-diamino-6-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile has a molecular weight of 413.84 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169397752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).