4-N-[(2-chlorophenyl)methyl]-4-N-methylpyrimidine-4,6-diamine

C12H13ClN4 — CID 78929716

IUPAC4-N-[(2-chlorophenyl)methyl]-4-N-methylpyrimidine-4,6-diamine
SMILESCN(Cc1ccccc1Cl)c1cc(N)ncn1
InChIInChI=1S/C12H13ClN4/c1-17(12-6-11(14)15-8-16-12)7-9-4-2-3-5-10(9)13/h2-6,8H,7H2,1H3,(H2,14,15,16)
InChIKeyKBVAVFDNQROBIV-UHFFFAOYSA-N
MW248.72 g/mol
LogP2.35
Rot. Bonds3

About 4-N-[(2-chlorophenyl)methyl]-4-N-methylpyrimidine-4,6-diamine

4-N-[(2-chlorophenyl)methyl]-4-N-methylpyrimidine-4,6-diamine (PubChem CID 78929716) has the molecular formula C12H13ClN4 and a molecular weight of 248.72 g/mol. Its IUPAC name is 4-N-[(2-chlorophenyl)methyl]-4-N-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(2-chlorophenyl)methyl]-4-N-methylpyrimidine-4,6-diamine
PubChem CID78929716
Molecular FormulaC12H13ClN4
Molecular Weight248.72 g/mol
Exact Mass248.08
IUPAC Name4-N-[(2-chlorophenyl)methyl]-4-N-methylpyrimidine-4,6-diamine
SMILESCN(Cc1ccccc1Cl)c1cc(N)ncn1
InChIInChI=1S/C12H13ClN4/c1-17(12-6-11(14)15-8-16-12)7-9-4-2-3-5-10(9)13/h2-6,8H,7H2,1H3,(H2,14,15,16)
InChIKeyKBVAVFDNQROBIV-UHFFFAOYSA-N
XLogP2.35
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.72
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-chlorophenyl)methyl]-4-N-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(2-chlorophenyl)methyl]-4-N-methylpyrimidine-4,6-diamine (CID 78929716) is 4-N-[(2-chlorophenyl)methyl]-4-N-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(2-chlorophenyl)methyl]-4-N-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(2-chlorophenyl)methyl]-4-N-methylpyrimidine-4,6-diamine is CN(Cc1ccccc1Cl)c1cc(N)ncn1.
What is the InChIKey of 4-N-[(2-chlorophenyl)methyl]-4-N-methylpyrimidine-4,6-diamine?
The InChIKey is KBVAVFDNQROBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4/c1-17(12-6-11(14)15-8-16-12)7-9-4-2-3-5-10(9)13/h2-6,8H,7H2,1H3,(H2,14,15,16).
What are the key properties of 4-N-[(2-chlorophenyl)methyl]-4-N-methylpyrimidine-4,6-diamine?
4-N-[(2-chlorophenyl)methyl]-4-N-methylpyrimidine-4,6-diamine has a molecular weight of 248.72 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-chlorophenyl)methyl]-4-N-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 78929716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).