[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate

C19H13Cl2N5O3 — CID 169397804

IUPAC[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate
SMILESCOc1cc(-c2nc(N)nc(N)c2C#N)ccc1OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H13Cl2N5O3/c1-28-15-6-9(16-12(8-22)17(23)26-19(24)25-16)2-5-14(15)29-18(27)11-4-3-10(20)7-13(11)21/h2-7H,1H3,(H4,23,24,25,26)
InChIKeyZJOOTAHQYCTRPL-UHFFFAOYSA-N
MW430.25 g/mol
LogP3.71
Rot. Bonds4

About [4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate

[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate (PubChem CID 169397804) has the molecular formula C19H13Cl2N5O3 and a molecular weight of 430.25 g/mol. Its IUPAC name is [4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate
PubChem CID169397804
Molecular FormulaC19H13Cl2N5O3
Molecular Weight430.25 g/mol
Exact Mass429.04
IUPAC Name[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate
SMILESCOc1cc(-c2nc(N)nc(N)c2C#N)ccc1OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H13Cl2N5O3/c1-28-15-6-9(16-12(8-22)17(23)26-19(24)25-16)2-5-14(15)29-18(27)11-4-3-10(20)7-13(11)21/h2-7H,1H3,(H4,23,24,25,26)
InChIKeyZJOOTAHQYCTRPL-UHFFFAOYSA-N
XLogP3.71
TPSA137.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.25
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] acetate
CID 169396062
[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 168586584
2,4-diamino-6-(3-methoxy-4-phenacyloxyphenyl)pyrimidine-5-carbonitrile
CID 169397653
2,4-diamino-6-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397388
2,4-diamino-6-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169398576
2,4-diamino-6-(4-bromo-3,5-dimethoxyphenyl)pyrimidine-5-carbonitrile
CID 169396166
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
2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2,6-dimethoxyphenoxy]acetic acid
CID 169397522
2,4-diamino-6-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrimidine-5-carbonitrile
CID 169397288
2-amino-6-(2,4-dichlorophenyl)-5-methyl-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
CID 3337532
2,4-diamino-6-(3-fluoro-4,5-dimethoxyphenyl)pyrimidine-5-carbonitrile
CID 169398230

Frequently Asked Questions

What is the IUPAC name of [4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate?
The IUPAC name of [4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate (CID 169397804) is [4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate is COc1cc(-c2nc(N)nc(N)c2C#N)ccc1OC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate?
The InChIKey is ZJOOTAHQYCTRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N5O3/c1-28-15-6-9(16-12(8-22)17(23)26-19(24)25-16)2-5-14(15)29-18(27)11-4-3-10(20)7-13(11)21/h2-7H,1H3,(H4,23,24,25,26).
What are the key properties of [4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate?
[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate has a molecular weight of 430.25 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 169397804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).