2-[methyl-[(3-methylphenyl)methyl]amino]pyrimidine-4-carboximidamide

C14H17N5 — CID 107550218

IUPAC2-[methyl-[(3-methylphenyl)methyl]amino]pyrimidine-4-carboximidamide
SMILES[H]/N=C(\N)c1ccnc(N(C)Cc2cccc(C)c2)n1
InChIInChI=1S/C14H17N5/c1-10-4-3-5-11(8-10)9-19(2)14-17-7-6-12(18-14)13(15)16/h3-8H,9H2,1-2H3,(H3,15,16)
InChIKeyWPDODJDWRUWUPW-UHFFFAOYSA-N
MW255.33 g/mol
LogP1.71
Rot. Bonds4

About 2-[methyl-[(3-methylphenyl)methyl]amino]pyrimidine-4-carboximidamide

2-[methyl-[(3-methylphenyl)methyl]amino]pyrimidine-4-carboximidamide (PubChem CID 107550218) has the molecular formula C14H17N5 and a molecular weight of 255.33 g/mol. Its IUPAC name is 2-[methyl-[(3-methylphenyl)methyl]amino]pyrimidine-4-carboximidamide.

Molecular Properties

Compound Name2-[methyl-[(3-methylphenyl)methyl]amino]pyrimidine-4-carboximidamide
PubChem CID107550218
Molecular FormulaC14H17N5
Molecular Weight255.33 g/mol
Exact Mass255.15
IUPAC Name2-[methyl-[(3-methylphenyl)methyl]amino]pyrimidine-4-carboximidamide
SMILES[H]/N=C(\N)c1ccnc(N(C)Cc2cccc(C)c2)n1
InChIInChI=1S/C14H17N5/c1-10-4-3-5-11(8-10)9-19(2)14-17-7-6-12(18-14)13(15)16/h3-8H,9H2,1-2H3,(H3,15,16)
InChIKeyWPDODJDWRUWUPW-UHFFFAOYSA-N
XLogP1.71
TPSA78.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.33
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(3-methylphenyl)methyl]amino]pyrimidine-4-carboximidamide?
The IUPAC name of 2-[methyl-[(3-methylphenyl)methyl]amino]pyrimidine-4-carboximidamide (CID 107550218) is 2-[methyl-[(3-methylphenyl)methyl]amino]pyrimidine-4-carboximidamide.
What is the SMILES notation for 2-[methyl-[(3-methylphenyl)methyl]amino]pyrimidine-4-carboximidamide?
The canonical SMILES for 2-[methyl-[(3-methylphenyl)methyl]amino]pyrimidine-4-carboximidamide is [H]/N=C(\N)c1ccnc(N(C)Cc2cccc(C)c2)n1.
What is the InChIKey of 2-[methyl-[(3-methylphenyl)methyl]amino]pyrimidine-4-carboximidamide?
The InChIKey is WPDODJDWRUWUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5/c1-10-4-3-5-11(8-10)9-19(2)14-17-7-6-12(18-14)13(15)16/h3-8H,9H2,1-2H3,(H3,15,16).
What are the key properties of 2-[methyl-[(3-methylphenyl)methyl]amino]pyrimidine-4-carboximidamide?
2-[methyl-[(3-methylphenyl)methyl]amino]pyrimidine-4-carboximidamide has a molecular weight of 255.33 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(3-methylphenyl)methyl]amino]pyrimidine-4-carboximidamide is sourced from PubChem (CID 107550218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).