(E)-4-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]but-3-en-1-ol

C15H18N6O — CID 143557640

IUPAC(E)-4-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]but-3-en-1-ol
SMILES[H]/N=C/c1cc(Nc2ccnc(N)n2)cc(/C=C/CCO)c1N
InChIInChI=1S/C15H18N6O/c16-9-11-8-12(20-13-4-5-19-15(18)21-13)7-10(14(11)17)3-1-2-6-22/h1,3-5,7-9,16,22H,2,6,17H2,(H3,18,19,20,21)/b3-1+,16-9+
InChIKeyNKAYZQXAFXNLJT-VWIMEHRESA-N
MW298.35 g/mol
LogP1.78
Rot. Bonds6

About (E)-4-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]but-3-en-1-ol

(E)-4-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]but-3-en-1-ol (PubChem CID 143557640) has the molecular formula C15H18N6O and a molecular weight of 298.35 g/mol. Its IUPAC name is (E)-4-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]but-3-en-1-ol.

Molecular Properties

Compound Name(E)-4-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]but-3-en-1-ol
PubChem CID143557640
Molecular FormulaC15H18N6O
Molecular Weight298.35 g/mol
Exact Mass298.15
IUPAC Name(E)-4-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]but-3-en-1-ol
SMILES[H]/N=C/c1cc(Nc2ccnc(N)n2)cc(/C=C/CCO)c1N
InChIInChI=1S/C15H18N6O/c16-9-11-8-12(20-13-4-5-19-15(18)21-13)7-10(14(11)17)3-1-2-6-22/h1,3-5,7-9,16,22H,2,6,17H2,(H3,18,19,20,21)/b3-1+,16-9+
InChIKeyNKAYZQXAFXNLJT-VWIMEHRESA-N
XLogP1.78
TPSA133.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-N-[4-amino-3-[3-(dimethylamino)prop-1-ynyl]-5-methanimidoylphenyl]pyrimidine-2,4-diamine
CID 143557614
4-N-[4-amino-3-(4-fluoro-3-methylphenyl)-5-methanimidoylphenyl]pyrimidine-2,4-diamine
CID 143557319
4-N-[3-[3-(aminomethyl)phenyl]-5-methanimidoyl-4-(methylamino)phenyl]pyrimidine-2,4-diamine
CID 89329417
2-[3-[(2-aminopyrimidin-4-yl)amino]anilino]ethanol
CID 91537514
4-N-(3-amino-2-methanimidoylphenyl)pyrimidine-2,4-diamine
CID 143557825
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-[7-[4-(oxan-2-yloxy)but-1-enyl]-1H-indazol-5-yl]pyrimidine-2,4-diamine
CID 66791160
[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-(5-methoxy-1H-indol-2-yl)phenyl]methylideneazanium
CID 143557604
4-N-[4-(2-aminoethyl)phenyl]pyrimidine-2,4-diamine
CID 58393152
4-N-(4-amino-3-ethanimidoylphenyl)pyrimidine-2,4-diamine;ethane;ethane-1,1-diol
CID 143557339
4-N-[4-amino-3-(3-methylbenzenecarboximidoyl)phenyl]pyrimidine-2,4-diamine
CID 143557530

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]but-3-en-1-ol?
The IUPAC name of (E)-4-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]but-3-en-1-ol (CID 143557640) is (E)-4-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]but-3-en-1-ol.
What is the SMILES notation for (E)-4-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]but-3-en-1-ol?
The canonical SMILES for (E)-4-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]but-3-en-1-ol is [H]/N=C/c1cc(Nc2ccnc(N)n2)cc(/C=C/CCO)c1N.
What is the InChIKey of (E)-4-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]but-3-en-1-ol?
The InChIKey is NKAYZQXAFXNLJT-VWIMEHRESA-N. The full InChI is InChI=1S/C15H18N6O/c16-9-11-8-12(20-13-4-5-19-15(18)21-13)7-10(14(11)17)3-1-2-6-22/h1,3-5,7-9,16,22H,2,6,17H2,(H3,18,19,20,21)/b3-1+,16-9+.
What are the key properties of (E)-4-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]but-3-en-1-ol?
(E)-4-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]but-3-en-1-ol has a molecular weight of 298.35 g/mol, XLogP of 1.78, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]but-3-en-1-ol is sourced from PubChem (CID 143557640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).