6-chloro-2-N-[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine

C20H35ClN6 — CID 91101401

IUPAC6-chloro-2-N-[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine
SMILESNc1cc(Cl)nc(NC2CCC(CNCCCNC3CCCCC3)CC2)n1
InChIInChI=1S/C20H35ClN6/c21-18-13-19(22)27-20(26-18)25-17-9-7-15(8-10-17)14-23-11-4-12-24-16-5-2-1-3-6-16/h13,15-17,23-24H,1-12,14H2,(H3,22,25,26,27)
InChIKeyZYKRJCOUBJWGNE-UHFFFAOYSA-N
MW395.00 g/mol
LogP3.58
Rot. Bonds9

About 6-chloro-2-N-[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine

6-chloro-2-N-[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine (PubChem CID 91101401) has the molecular formula C20H35ClN6 and a molecular weight of 395.00 g/mol. Its IUPAC name is 6-chloro-2-N-[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N-[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine
PubChem CID91101401
Molecular FormulaC20H35ClN6
Molecular Weight395.00 g/mol
Exact Mass394.26
IUPAC Name6-chloro-2-N-[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine
SMILESNc1cc(Cl)nc(NC2CCC(CNCCCNC3CCCCC3)CC2)n1
InChIInChI=1S/C20H35ClN6/c21-18-13-19(22)27-20(26-18)25-17-9-7-15(8-10-17)14-23-11-4-12-24-16-5-2-1-3-6-16/h13,15-17,23-24H,1-12,14H2,(H3,22,25,26,27)
InChIKeyZYKRJCOUBJWGNE-UHFFFAOYSA-N
XLogP3.58
TPSA87.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.00
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N-[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-2-N-[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine (CID 91101401) is 6-chloro-2-N-[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N-[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N-[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine is Nc1cc(Cl)nc(NC2CCC(CNCCCNC3CCCCC3)CC2)n1.
What is the InChIKey of 6-chloro-2-N-[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine?
The InChIKey is ZYKRJCOUBJWGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35ClN6/c21-18-13-19(22)27-20(26-18)25-17-9-7-15(8-10-17)14-23-11-4-12-24-16-5-2-1-3-6-16/h13,15-17,23-24H,1-12,14H2,(H3,22,25,26,27).
What are the key properties of 6-chloro-2-N-[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine?
6-chloro-2-N-[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine has a molecular weight of 395.00 g/mol, XLogP of 3.58, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 91101401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).