2-[2,6-dichloro-4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid

C14H11Cl2N5O3 — CID 169397510

IUPAC2-[2,6-dichloro-4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid
SMILESCC(Oc1c(Cl)cc(-c2nc(N)nc(N)c2C#N)cc1Cl)C(=O)O
InChIInChI=1S/C14H11Cl2N5O3/c1-5(13(22)23)24-11-8(15)2-6(3-9(11)16)10-7(4-17)12(18)21-14(19)20-10/h2-3,5H,1H3,(H,22,23)(H4,18,19,20,21)
InChIKeyKCZFNJDISKWSPH-UHFFFAOYSA-N
MW368.18 g/mol
LogP2.34
Rot. Bonds4

About 2-[2,6-dichloro-4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid

2-[2,6-dichloro-4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid (PubChem CID 169397510) has the molecular formula C14H11Cl2N5O3 and a molecular weight of 368.18 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2,6-dichloro-4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid
PubChem CID169397510
Molecular FormulaC14H11Cl2N5O3
Molecular Weight368.18 g/mol
Exact Mass367.02
IUPAC Name2-[2,6-dichloro-4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid
SMILESCC(Oc1c(Cl)cc(-c2nc(N)nc(N)c2C#N)cc1Cl)C(=O)O
InChIInChI=1S/C14H11Cl2N5O3/c1-5(13(22)23)24-11-8(15)2-6(3-9(11)16)10-7(4-17)12(18)21-14(19)20-10/h2-3,5H,1H3,(H,22,23)(H4,18,19,20,21)
InChIKeyKCZFNJDISKWSPH-UHFFFAOYSA-N
XLogP2.34
TPSA148.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.18
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid
CID 169397511
2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2,6-dimethoxyphenoxy]acetic acid
CID 169397522
2-[2-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]propanoic acid
CID 168589886
2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid
CID 169398081
2,4-diamino-6-(3,5-dibromophenyl)pyrimidine-5-carbonitrile
CID 169396136
[4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] acetate
CID 169396141
2,4-diamino-6-(4-bromo-3,5-dimethoxyphenyl)pyrimidine-5-carbonitrile
CID 169396166
2,4-diamino-6-[3-(difluoromethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396261
2,4-diamino-6-(3-fluoro-4,5-dimethoxyphenyl)pyrimidine-5-carbonitrile
CID 169398230
methyl 2-[2-bromo-4-(2,6-diamino-5-cyanopyrimidin-4-yl)-6-ethoxyphenoxy]acetate
CID 169398145
[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 169397804
propan-2-yl 4-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate
CID 169396909

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid?
The IUPAC name of 2-[2,6-dichloro-4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid (CID 169397510) is 2-[2,6-dichloro-4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid.
What is the SMILES notation for 2-[2,6-dichloro-4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid?
The canonical SMILES for 2-[2,6-dichloro-4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid is CC(Oc1c(Cl)cc(-c2nc(N)nc(N)c2C#N)cc1Cl)C(=O)O.
What is the InChIKey of 2-[2,6-dichloro-4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid?
The InChIKey is KCZFNJDISKWSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N5O3/c1-5(13(22)23)24-11-8(15)2-6(3-9(11)16)10-7(4-17)12(18)21-14(19)20-10/h2-3,5H,1H3,(H,22,23)(H4,18,19,20,21).
What are the key properties of 2-[2,6-dichloro-4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid?
2-[2,6-dichloro-4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid has a molecular weight of 368.18 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid is sourced from PubChem (CID 169397510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).