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

C19H15ClFN5O2 — CID 169397388

IUPAC2,4-diamino-6-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(N)nc(N)c2C#N)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C19H15ClFN5O2/c1-27-15-6-5-10(17-11(8-22)18(23)26-19(24)25-17)7-16(15)28-9-12-13(20)3-2-4-14(12)21/h2-7H,9H2,1H3,(H4,23,24,25,26)
InChIKeyJIILHIUNPQPVRO-UHFFFAOYSA-N
MW399.81 g/mol
LogP3.56
Rot. Bonds5

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

2,4-diamino-6-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile (PubChem CID 169397388) has the molecular formula C19H15ClFN5O2 and a molecular weight of 399.81 g/mol. Its IUPAC name is 2,4-diamino-6-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile
PubChem CID169397388
Molecular FormulaC19H15ClFN5O2
Molecular Weight399.81 g/mol
Exact Mass399.09
IUPAC Name2,4-diamino-6-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(N)nc(N)c2C#N)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C19H15ClFN5O2/c1-27-15-6-5-10(17-11(8-22)18(23)26-19(24)25-17)7-16(15)28-9-12-13(20)3-2-4-14(12)21/h2-7H,9H2,1H3,(H4,23,24,25,26)
InChIKeyJIILHIUNPQPVRO-UHFFFAOYSA-N
XLogP3.56
TPSA120.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-diamino-6-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397178
2,4-diamino-6-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397049
2,4-diamino-6-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397752
3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyaniline
CID 61496182
2,4-diamino-6-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397798
2,4-diamino-6-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169396730
2,4-diamino-6-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169398027
2,4-diamino-6-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169398576
[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 169397804
2,4-diamino-6-(3-fluoro-4,5-dimethoxyphenyl)pyrimidine-5-carbonitrile
CID 169398230
2,4-diamino-6-(3-methoxy-4-phenacyloxyphenyl)pyrimidine-5-carbonitrile
CID 169397653
[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] acetate
CID 169396062

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile (CID 169397388) is 2,4-diamino-6-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile is COc1ccc(-c2nc(N)nc(N)c2C#N)cc1OCc1c(F)cccc1Cl.
What is the InChIKey of 2,4-diamino-6-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile?
The InChIKey is JIILHIUNPQPVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN5O2/c1-27-15-6-5-10(17-11(8-22)18(23)26-19(24)25-17)7-16(15)28-9-12-13(20)3-2-4-14(12)21/h2-7H,9H2,1H3,(H4,23,24,25,26).
What are the key properties of 2,4-diamino-6-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile has a molecular weight of 399.81 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169397388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).