4-N-[4-amino-3-(3-methylbenzenecarboximidoyl)phenyl]pyrimidine-2,4-diamine

C18H18N6 — CID 143557530

IUPAC4-N-[4-amino-3-(3-methylbenzenecarboximidoyl)phenyl]pyrimidine-2,4-diamine
SMILES[H]/N=C(\c1cccc(C)c1)c1cc(Nc2ccnc(N)n2)ccc1N
InChIInChI=1S/C18H18N6/c1-11-3-2-4-12(9-11)17(20)14-10-13(5-6-15(14)19)23-16-7-8-22-18(21)24-16/h2-10,20H,19H2,1H3,(H3,21,22,23,24)/b20-17+
InChIKeyOQXIJKXRUCQOTF-LVZFUZTISA-N
MW318.38 g/mol
LogP3.11
Rot. Bonds4

About 4-N-[4-amino-3-(3-methylbenzenecarboximidoyl)phenyl]pyrimidine-2,4-diamine

4-N-[4-amino-3-(3-methylbenzenecarboximidoyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 143557530) has the molecular formula C18H18N6 and a molecular weight of 318.38 g/mol. Its IUPAC name is 4-N-[4-amino-3-(3-methylbenzenecarboximidoyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-amino-3-(3-methylbenzenecarboximidoyl)phenyl]pyrimidine-2,4-diamine
PubChem CID143557530
Molecular FormulaC18H18N6
Molecular Weight318.38 g/mol
Exact Mass318.16
IUPAC Name4-N-[4-amino-3-(3-methylbenzenecarboximidoyl)phenyl]pyrimidine-2,4-diamine
SMILES[H]/N=C(\c1cccc(C)c1)c1cc(Nc2ccnc(N)n2)ccc1N
InChIInChI=1S/C18H18N6/c1-11-3-2-4-12(9-11)17(20)14-10-13(5-6-15(14)19)23-16-7-8-22-18(21)24-16/h2-10,20H,19H2,1H3,(H3,21,22,23,24)/b20-17+
InChIKeyOQXIJKXRUCQOTF-LVZFUZTISA-N
XLogP3.11
TPSA113.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-ethanimidoylphenyl)pyrimidine-2,4-diamine;ethane;ethane-1,1-diol
CID 143557339
4-N-(4-amino-3-methylphenyl)pyrimidine-2,4-diamine
CID 143557696
2-(3-methylbenzenecarboximidoyl)benzene-1,4-diamine
CID 155482417
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
2-chloro-N-(3-methylphenyl)pyrimidin-4-amine
CID 46859551
4-N-(4-bromo-3-fluorophenyl)pyrimidine-2,4-diamine
CID 80843375
N-[4-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]hydroxylamine
CID 144697614
2-[3-[(2-aminopyrimidin-4-yl)amino]anilino]ethanol
CID 91537514
2-N-(4-bromophenyl)-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112901881
2-amino-5-(3-methylanilino)benzamide
CID 61307453

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-amino-3-(3-methylbenzenecarboximidoyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-amino-3-(3-methylbenzenecarboximidoyl)phenyl]pyrimidine-2,4-diamine (CID 143557530) is 4-N-[4-amino-3-(3-methylbenzenecarboximidoyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-amino-3-(3-methylbenzenecarboximidoyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-amino-3-(3-methylbenzenecarboximidoyl)phenyl]pyrimidine-2,4-diamine is [H]/N=C(\c1cccc(C)c1)c1cc(Nc2ccnc(N)n2)ccc1N.
What is the InChIKey of 4-N-[4-amino-3-(3-methylbenzenecarboximidoyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is OQXIJKXRUCQOTF-LVZFUZTISA-N. The full InChI is InChI=1S/C18H18N6/c1-11-3-2-4-12(9-11)17(20)14-10-13(5-6-15(14)19)23-16-7-8-22-18(21)24-16/h2-10,20H,19H2,1H3,(H3,21,22,23,24)/b20-17+.
What are the key properties of 4-N-[4-amino-3-(3-methylbenzenecarboximidoyl)phenyl]pyrimidine-2,4-diamine?
4-N-[4-amino-3-(3-methylbenzenecarboximidoyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 318.38 g/mol, XLogP of 3.11, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-amino-3-(3-methylbenzenecarboximidoyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 143557530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).