4-N-[(2,6-dichlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

C16H20Cl2N6 — CID 45257132

IUPAC4-N-[(2,6-dichlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
SMILESCN1CCN(c2cc(NCc3c(Cl)cccc3Cl)nc(N)n2)CC1
InChIInChI=1S/C16H20Cl2N6/c1-23-5-7-24(8-6-23)15-9-14(21-16(19)22-15)20-10-11-12(17)3-2-4-13(11)18/h2-4,9H,5-8,10H2,1H3,(H3,19,20,21,22)
InChIKeyICAQZJCLBRKWBG-UHFFFAOYSA-N
MW367.28 g/mol
LogP2.73
Rot. Bonds4

About 4-N-[(2,6-dichlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

4-N-[(2,6-dichlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine (PubChem CID 45257132) has the molecular formula C16H20Cl2N6 and a molecular weight of 367.28 g/mol. Its IUPAC name is 4-N-[(2,6-dichlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(2,6-dichlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
PubChem CID45257132
Molecular FormulaC16H20Cl2N6
Molecular Weight367.28 g/mol
Exact Mass366.11
IUPAC Name4-N-[(2,6-dichlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
SMILESCN1CCN(c2cc(NCc3c(Cl)cccc3Cl)nc(N)n2)CC1
InChIInChI=1S/C16H20Cl2N6/c1-23-5-7-24(8-6-23)15-9-14(21-16(19)22-15)20-10-11-12(17)3-2-4-13(11)18/h2-4,9H,5-8,10H2,1H3,(H3,19,20,21,22)
InChIKeyICAQZJCLBRKWBG-UHFFFAOYSA-N
XLogP2.73
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(2,6-dichlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(2,6-dichlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine (CID 45257132) is 4-N-[(2,6-dichlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(2,6-dichlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(2,6-dichlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine is CN1CCN(c2cc(NCc3c(Cl)cccc3Cl)nc(N)n2)CC1.
What is the InChIKey of 4-N-[(2,6-dichlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine?
The InChIKey is ICAQZJCLBRKWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N6/c1-23-5-7-24(8-6-23)15-9-14(21-16(19)22-15)20-10-11-12(17)3-2-4-13(11)18/h2-4,9H,5-8,10H2,1H3,(H3,19,20,21,22).
What are the key properties of 4-N-[(2,6-dichlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine?
4-N-[(2,6-dichlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine has a molecular weight of 367.28 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2,6-dichlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 45257132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).