N'-[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide

C18H18Cl2N8O2 — CID 19141504

IUPACN'-[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
SMILESN#CCCN(CCC#N)c1ncnc(NNC(=O)COc2ccc(Cl)cc2Cl)c1N
InChIInChI=1S/C18H18Cl2N8O2/c19-12-3-4-14(13(20)9-12)30-10-15(29)26-27-17-16(23)18(25-11-24-17)28(7-1-5-21)8-2-6-22/h3-4,9,11H,1-2,7-8,10,23H2,(H,26,29)(H,24,25,27)
InChIKeyZAKXNCDCNVZICO-UHFFFAOYSA-N
MW449.30 g/mol
LogP2.52
Rot. Bonds10

About N'-[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide

N'-[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide (PubChem CID 19141504) has the molecular formula C18H18Cl2N8O2 and a molecular weight of 449.30 g/mol. Its IUPAC name is N'-[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide.

Molecular Properties

Compound NameN'-[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
PubChem CID19141504
Molecular FormulaC18H18Cl2N8O2
Molecular Weight449.30 g/mol
Exact Mass448.09
IUPAC NameN'-[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
SMILESN#CCCN(CCC#N)c1ncnc(NNC(=O)COc2ccc(Cl)cc2Cl)c1N
InChIInChI=1S/C18H18Cl2N8O2/c19-12-3-4-14(13(20)9-12)30-10-15(29)26-27-17-16(23)18(25-11-24-17)28(7-1-5-21)8-2-6-22/h3-4,9,11H,1-2,7-8,10,23H2,(H,26,29)(H,24,25,27)
InChIKeyZAKXNCDCNVZICO-UHFFFAOYSA-N
XLogP2.52
TPSA152.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[5-amino-6-(diethylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19136818
N'-[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19146758
N'-[5-amino-6-(ethylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19135292
N'-[5-amino-6-(butylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19134901
N'-[5-amino-6-(benzylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19136254
N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 22541725
N'-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19137364
N'-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19149232
N'-[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19147244
N'-[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19146509
N'-(5-amino-6-oxo-1H-pyrimidin-4-yl)-2-(2,4-dichlorophenoxy)acetohydrazide
CID 135575699
N'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 22542627

Frequently Asked Questions

What is the IUPAC name of N'-[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?
The IUPAC name of N'-[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide (CID 19141504) is N'-[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide.
What is the SMILES notation for N'-[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?
The canonical SMILES for N'-[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide is N#CCCN(CCC#N)c1ncnc(NNC(=O)COc2ccc(Cl)cc2Cl)c1N.
What is the InChIKey of N'-[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?
The InChIKey is ZAKXNCDCNVZICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N8O2/c19-12-3-4-14(13(20)9-12)30-10-15(29)26-27-17-16(23)18(25-11-24-17)28(7-1-5-21)8-2-6-22/h3-4,9,11H,1-2,7-8,10,23H2,(H,26,29)(H,24,25,27).
What are the key properties of N'-[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?
N'-[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide has a molecular weight of 449.30 g/mol, XLogP of 2.52, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide is sourced from PubChem (CID 19141504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).