phenyl 2-[[(2,4-dichloropyrimidin-5-yl)amino]methylamino]acetate

C13H12Cl2N4O2 — CID 168876087

IUPACphenyl 2-[[(2,4-dichloropyrimidin-5-yl)amino]methylamino]acetate
SMILESO=C(CNCNc1cnc(Cl)nc1Cl)Oc1ccccc1
InChIInChI=1S/C13H12Cl2N4O2/c14-12-10(6-17-13(15)19-12)18-8-16-7-11(20)21-9-4-2-1-3-5-9/h1-6,16,18H,7-8H2
InChIKeyKYYGENJFWVYARP-UHFFFAOYSA-N
MW327.17 g/mol
LogP2.35
Rot. Bonds6

About phenyl 2-[[(2,4-dichloropyrimidin-5-yl)amino]methylamino]acetate

phenyl 2-[[(2,4-dichloropyrimidin-5-yl)amino]methylamino]acetate (PubChem CID 168876087) has the molecular formula C13H12Cl2N4O2 and a molecular weight of 327.17 g/mol. Its IUPAC name is phenyl 2-[[(2,4-dichloropyrimidin-5-yl)amino]methylamino]acetate.

Molecular Properties

Compound Namephenyl 2-[[(2,4-dichloropyrimidin-5-yl)amino]methylamino]acetate
PubChem CID168876087
Molecular FormulaC13H12Cl2N4O2
Molecular Weight327.17 g/mol
Exact Mass326.03
IUPAC Namephenyl 2-[[(2,4-dichloropyrimidin-5-yl)amino]methylamino]acetate
SMILESO=C(CNCNc1cnc(Cl)nc1Cl)Oc1ccccc1
InChIInChI=1S/C13H12Cl2N4O2/c14-12-10(6-17-13(15)19-12)18-8-16-7-11(20)21-9-4-2-1-3-5-9/h1-6,16,18H,7-8H2
InChIKeyKYYGENJFWVYARP-UHFFFAOYSA-N
XLogP2.35
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,4-dichloropyrimidin-5-yl)carbamic acid
CID 118393438
3-oxo-3-phenoxypropanoic acid
CID 3015801
2,6-dichloro-N-(2,4-dichloropyrimidin-5-yl)benzamide
CID 169100604
lithium [2-(sulfinatoamino)acetyl]oxybenzene
CID 165129219
phenyl 2-selanylacetate
CID 174249881
phenyl propanoate
CID 161258381
phenyl 2-[(2E)-2-ethylidenehydrazinyl]acetate
CID 89398517
phenyl 2-(3-chlorophenoxy)acetate
CID 19179107
phenyl 3-oxo-4-phenoxybutanoate;hydrochloride
CID 172718464
(2,4-dichloropyrimidin-5-yl)-phenylmethanol
CID 15053973
phenyl N-phenoxycarbonylcarbamate
CID 11043392
diphenyl nonanedioate
CID 18428919

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[[(2,4-dichloropyrimidin-5-yl)amino]methylamino]acetate?
The IUPAC name of phenyl 2-[[(2,4-dichloropyrimidin-5-yl)amino]methylamino]acetate (CID 168876087) is phenyl 2-[[(2,4-dichloropyrimidin-5-yl)amino]methylamino]acetate.
What is the SMILES notation for phenyl 2-[[(2,4-dichloropyrimidin-5-yl)amino]methylamino]acetate?
The canonical SMILES for phenyl 2-[[(2,4-dichloropyrimidin-5-yl)amino]methylamino]acetate is O=C(CNCNc1cnc(Cl)nc1Cl)Oc1ccccc1.
What is the InChIKey of phenyl 2-[[(2,4-dichloropyrimidin-5-yl)amino]methylamino]acetate?
The InChIKey is KYYGENJFWVYARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4O2/c14-12-10(6-17-13(15)19-12)18-8-16-7-11(20)21-9-4-2-1-3-5-9/h1-6,16,18H,7-8H2.
What are the key properties of phenyl 2-[[(2,4-dichloropyrimidin-5-yl)amino]methylamino]acetate?
phenyl 2-[[(2,4-dichloropyrimidin-5-yl)amino]methylamino]acetate has a molecular weight of 327.17 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[[(2,4-dichloropyrimidin-5-yl)amino]methylamino]acetate is sourced from PubChem (CID 168876087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).