4-N-(4-amino-3-ethanimidoylphenyl)pyrimidine-2,4-diamine;ethane;ethane-1,1-diol

C16H26N6O2 — CID 143557339

IUPAC4-N-(4-amino-3-ethanimidoylphenyl)pyrimidine-2,4-diamine;ethane;ethane-1,1-diol
SMILESCC.CC(O)O.[H]/N=C(\C)c1cc(Nc2ccnc(N)n2)ccc1N
InChIInChI=1S/C12H14N6.C2H6O2.C2H6/c1-7(13)9-6-8(2-3-10(9)14)17-11-4-5-16-12(15)18-11;1-2(3)4;1-2/h2-6,13H,14H2,1H3,(H3,15,16,17,18);2-4H,1H3;1-2H3/b13-7+;;
InChIKeyLCKKFUXPXUKGSJ-JOZOFPPJSA-N
MW334.42 g/mol
LogP2.12
Rot. Bonds3

About 4-N-(4-amino-3-ethanimidoylphenyl)pyrimidine-2,4-diamine;ethane;ethane-1,1-diol

4-N-(4-amino-3-ethanimidoylphenyl)pyrimidine-2,4-diamine;ethane;ethane-1,1-diol (PubChem CID 143557339) has the molecular formula C16H26N6O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-N-(4-amino-3-ethanimidoylphenyl)pyrimidine-2,4-diamine;ethane;ethane-1,1-diol.

Molecular Properties

Compound Name4-N-(4-amino-3-ethanimidoylphenyl)pyrimidine-2,4-diamine;ethane;ethane-1,1-diol
PubChem CID143557339
Molecular FormulaC16H26N6O2
Molecular Weight334.42 g/mol
Exact Mass334.21
IUPAC Name4-N-(4-amino-3-ethanimidoylphenyl)pyrimidine-2,4-diamine;ethane;ethane-1,1-diol
SMILESCC.CC(O)O.[H]/N=C(\C)c1cc(Nc2ccnc(N)n2)ccc1N
InChIInChI=1S/C12H14N6.C2H6O2.C2H6/c1-7(13)9-6-8(2-3-10(9)14)17-11-4-5-16-12(15)18-11;1-2(3)4;1-2/h2-6,13H,14H2,1H3,(H3,15,16,17,18);2-4H,1H3;1-2H3/b13-7+;;
InChIKeyLCKKFUXPXUKGSJ-JOZOFPPJSA-N
XLogP2.12
TPSA154.16 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 52.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[(2-aminopyrimidin-4-yl)amino]benzenecarboximidoyl iodide
CID 143557243
4-N-(4-amino-3-methylphenyl)pyrimidine-2,4-diamine
CID 143557696
4-N-[4-amino-3-(3-methylbenzenecarboximidoyl)phenyl]pyrimidine-2,4-diamine
CID 143557530
4-N-[4-amino-3-[5-[(Z)-1-methylsulfanylbut-1-enyl]thiophene-2-carboximidoyl]phenyl]pyrimidine-2,4-diamine
CID 143557648
2-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]phenyl]-2-imino-N-(4-methoxy-1,2-dihydronaphthalen-2-yl)acetamide
CID 143557307
4-N-(4-bromo-3-fluorophenyl)pyrimidine-2,4-diamine
CID 80843375
4-N-(3-chloro-4-fluorophenyl)pyrimidine-2,4-diamine
CID 80755292
5-[(2-aminopyrimidin-4-yl)amino]isoindole-1,3-dione
CID 80760234
6-bromo-4-ethanimidoylpyridin-3-amine
CID 143774873
N-[4-[(2-aminopyrimidin-4-yl)amino]-3-methylphenyl]acetamide;hydrochloride
CID 160584950
2-[3-[(2-aminopyrimidin-4-yl)amino]anilino]ethanol
CID 91537514
4-N-[4-(2-aminoethyl)phenyl]pyrimidine-2,4-diamine
CID 58393152

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-amino-3-ethanimidoylphenyl)pyrimidine-2,4-diamine;ethane;ethane-1,1-diol?
The IUPAC name of 4-N-(4-amino-3-ethanimidoylphenyl)pyrimidine-2,4-diamine;ethane;ethane-1,1-diol (CID 143557339) is 4-N-(4-amino-3-ethanimidoylphenyl)pyrimidine-2,4-diamine;ethane;ethane-1,1-diol.
What is the SMILES notation for 4-N-(4-amino-3-ethanimidoylphenyl)pyrimidine-2,4-diamine;ethane;ethane-1,1-diol?
The canonical SMILES for 4-N-(4-amino-3-ethanimidoylphenyl)pyrimidine-2,4-diamine;ethane;ethane-1,1-diol is CC.CC(O)O.[H]/N=C(\C)c1cc(Nc2ccnc(N)n2)ccc1N.
What is the InChIKey of 4-N-(4-amino-3-ethanimidoylphenyl)pyrimidine-2,4-diamine;ethane;ethane-1,1-diol?
The InChIKey is LCKKFUXPXUKGSJ-JOZOFPPJSA-N. The full InChI is InChI=1S/C12H14N6.C2H6O2.C2H6/c1-7(13)9-6-8(2-3-10(9)14)17-11-4-5-16-12(15)18-11;1-2(3)4;1-2/h2-6,13H,14H2,1H3,(H3,15,16,17,18);2-4H,1H3;1-2H3/b13-7+;;.
What are the key properties of 4-N-(4-amino-3-ethanimidoylphenyl)pyrimidine-2,4-diamine;ethane;ethane-1,1-diol?
4-N-(4-amino-3-ethanimidoylphenyl)pyrimidine-2,4-diamine;ethane;ethane-1,1-diol has a molecular weight of 334.42 g/mol, XLogP of 2.12, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-amino-3-ethanimidoylphenyl)pyrimidine-2,4-diamine;ethane;ethane-1,1-diol is sourced from PubChem (CID 143557339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).