4-N-[4-amino-3-[3-(dimethylamino)prop-1-ynyl]-5-methanimidoylphenyl]pyrimidine-2,4-diamine

C16H19N7 — CID 143557614

IUPAC4-N-[4-amino-3-[3-(dimethylamino)prop-1-ynyl]-5-methanimidoylphenyl]pyrimidine-2,4-diamine
SMILES[H]/N=C/c1cc(Nc2ccnc(N)n2)cc(C#CCN(C)C)c1N
InChIInChI=1S/C16H19N7/c1-23(2)7-3-4-11-8-13(9-12(10-17)15(11)18)21-14-5-6-20-16(19)22-14/h5-6,8-10,17H,7,18H2,1-2H3,(H3,19,20,21,22)/b17-10+
InChIKeyYWOFXHWCIZMVSA-LICLKQGHSA-N
MW309.38 g/mol
LogP1.30
Rot. Bonds4

About 4-N-[4-amino-3-[3-(dimethylamino)prop-1-ynyl]-5-methanimidoylphenyl]pyrimidine-2,4-diamine

4-N-[4-amino-3-[3-(dimethylamino)prop-1-ynyl]-5-methanimidoylphenyl]pyrimidine-2,4-diamine (PubChem CID 143557614) has the molecular formula C16H19N7 and a molecular weight of 309.38 g/mol. Its IUPAC name is 4-N-[4-amino-3-[3-(dimethylamino)prop-1-ynyl]-5-methanimidoylphenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-amino-3-[3-(dimethylamino)prop-1-ynyl]-5-methanimidoylphenyl]pyrimidine-2,4-diamine
PubChem CID143557614
Molecular FormulaC16H19N7
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Name4-N-[4-amino-3-[3-(dimethylamino)prop-1-ynyl]-5-methanimidoylphenyl]pyrimidine-2,4-diamine
SMILES[H]/N=C/c1cc(Nc2ccnc(N)n2)cc(C#CCN(C)C)c1N
InChIInChI=1S/C16H19N7/c1-23(2)7-3-4-11-8-13(9-12(10-17)15(11)18)21-14-5-6-20-16(19)22-14/h5-6,8-10,17H,7,18H2,1-2H3,(H3,19,20,21,22)/b17-10+
InChIKeyYWOFXHWCIZMVSA-LICLKQGHSA-N
XLogP1.30
TPSA116.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-N-[4-amino-3-[3-(dimethylamino)prop-1-ynyl]-5-methanimidoylphenyl]pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]but-3-en-1-ol
CID 143557640
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
4-N-(3-amino-2-methanimidoylphenyl)pyrimidine-2,4-diamine
CID 143557825
acetic acid;5-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]pent-4-yn-1-ol
CID 157480992
4-N-(4-amino-3-methylphenyl)pyrimidine-2,4-diamine
CID 143557696
[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-(5-methoxy-1H-indol-2-yl)phenyl]methylideneazanium
CID 143557604
2-amino-5-[(2-aminopyrimidin-4-yl)amino]benzenecarboximidoyl iodide
CID 143557243
4-N-[4-(2-aminoethyl)phenyl]pyrimidine-2,4-diamine
CID 58393152
4-[(2-aminopyrimidin-4-yl)amino]-3,5-dimethylbenzaldehyde
CID 155906575
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 4-N-[4-amino-3-[3-(dimethylamino)prop-1-ynyl]-5-methanimidoylphenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-amino-3-[3-(dimethylamino)prop-1-ynyl]-5-methanimidoylphenyl]pyrimidine-2,4-diamine (CID 143557614) is 4-N-[4-amino-3-[3-(dimethylamino)prop-1-ynyl]-5-methanimidoylphenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-amino-3-[3-(dimethylamino)prop-1-ynyl]-5-methanimidoylphenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-amino-3-[3-(dimethylamino)prop-1-ynyl]-5-methanimidoylphenyl]pyrimidine-2,4-diamine is [H]/N=C/c1cc(Nc2ccnc(N)n2)cc(C#CCN(C)C)c1N.
What is the InChIKey of 4-N-[4-amino-3-[3-(dimethylamino)prop-1-ynyl]-5-methanimidoylphenyl]pyrimidine-2,4-diamine?
The InChIKey is YWOFXHWCIZMVSA-LICLKQGHSA-N. The full InChI is InChI=1S/C16H19N7/c1-23(2)7-3-4-11-8-13(9-12(10-17)15(11)18)21-14-5-6-20-16(19)22-14/h5-6,8-10,17H,7,18H2,1-2H3,(H3,19,20,21,22)/b17-10+.
What are the key properties of 4-N-[4-amino-3-[3-(dimethylamino)prop-1-ynyl]-5-methanimidoylphenyl]pyrimidine-2,4-diamine?
4-N-[4-amino-3-[3-(dimethylamino)prop-1-ynyl]-5-methanimidoylphenyl]pyrimidine-2,4-diamine has a molecular weight of 309.38 g/mol, XLogP of 1.30, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-amino-3-[3-(dimethylamino)prop-1-ynyl]-5-methanimidoylphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 143557614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).