2,4-diamino-6-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile

C19H16ClN5O2 — CID 169397049

IUPAC2,4-diamino-6-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(N)nc(N)c2C#N)cc1COc1cccc(Cl)c1
InChIInChI=1S/C19H16ClN5O2/c1-26-16-6-5-11(17-15(9-21)18(22)25-19(23)24-17)7-12(16)10-27-14-4-2-3-13(20)8-14/h2-8H,10H2,1H3,(H4,22,23,24,25)
InChIKeyWXXHTOFXDBLLHR-UHFFFAOYSA-N
MW381.82 g/mol
LogP3.42
Rot. Bonds5

About 2,4-diamino-6-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile (PubChem CID 169397049) has the molecular formula C19H16ClN5O2 and a molecular weight of 381.82 g/mol. Its IUPAC name is 2,4-diamino-6-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile
PubChem CID169397049
Molecular FormulaC19H16ClN5O2
Molecular Weight381.82 g/mol
Exact Mass381.10
IUPAC Name2,4-diamino-6-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(N)nc(N)c2C#N)cc1COc1cccc(Cl)c1
InChIInChI=1S/C19H16ClN5O2/c1-26-16-6-5-11(17-15(9-21)18(22)25-19(23)24-17)7-12(16)10-27-14-4-2-3-13(20)8-14/h2-8H,10H2,1H3,(H4,22,23,24,25)
InChIKeyWXXHTOFXDBLLHR-UHFFFAOYSA-N
XLogP3.42
TPSA120.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 53.42
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-(naphthalen-1-ylmethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169397529
2,4-diamino-6-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397388
4-chloro-2-[(3-chlorophenoxy)methyl]-1-methoxybenzene
CID 64764179
[5-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenyl]methyl acetate
CID 169397574
2,4-diamino-6-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397352
2,4-diamino-6-[3-[(4-bromophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169397384
2,4-diamino-6-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397752
2,4-diamino-6-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169398027
2,4-diamino-6-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169398026
2,4-diamino-6-[4-[(2,5-difluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169396479
2,4-diamino-6-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397798

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile (CID 169397049) is 2,4-diamino-6-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile is COc1ccc(-c2nc(N)nc(N)c2C#N)cc1COc1cccc(Cl)c1.
What is the InChIKey of 2,4-diamino-6-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile?
The InChIKey is WXXHTOFXDBLLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2/c1-26-16-6-5-11(17-15(9-21)18(22)25-19(23)24-17)7-12(16)10-27-14-4-2-3-13(20)8-14/h2-8H,10H2,1H3,(H4,22,23,24,25).
What are the key properties of 2,4-diamino-6-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile has a molecular weight of 381.82 g/mol, XLogP of 3.42, 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-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169397049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).