5-[6-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]hexyl]-6-methylpyrimidine-2,4-diamine

C23H37N5O — CID 142789375

IUPAC5-[6-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]hexyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(OCCCN(C)C)ccc1CCCCCCc1c(C)nc(N)nc1N
InChIInChI=1S/C23H37N5O/c1-17-16-20(29-15-9-14-28(3)4)13-12-19(17)10-7-5-6-8-11-21-18(2)26-23(25)27-22(21)24/h12-13,16H,5-11,14-15H2,1-4H3,(H4,24,25,26,27)
InChIKeyNGJCAYCVDDVOOW-UHFFFAOYSA-N
MW399.58 g/mol
LogP3.93
Rot. Bonds12

About 5-[6-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]hexyl]-6-methylpyrimidine-2,4-diamine

5-[6-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]hexyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 142789375) has the molecular formula C23H37N5O and a molecular weight of 399.58 g/mol. Its IUPAC name is 5-[6-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]hexyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[6-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]hexyl]-6-methylpyrimidine-2,4-diamine
PubChem CID142789375
Molecular FormulaC23H37N5O
Molecular Weight399.58 g/mol
Exact Mass399.30
IUPAC Name5-[6-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]hexyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(OCCCN(C)C)ccc1CCCCCCc1c(C)nc(N)nc1N
InChIInChI=1S/C23H37N5O/c1-17-16-20(29-15-9-14-28(3)4)13-12-19(17)10-7-5-6-8-11-21-18(2)26-23(25)27-22(21)24/h12-13,16H,5-11,14-15H2,1-4H3,(H4,24,25,26,27)
InChIKeyNGJCAYCVDDVOOW-UHFFFAOYSA-N
XLogP3.93
TPSA90.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 53.93
H-Bond Donors ≤ 52
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 5-[6-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]hexyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-[6-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]hexyl]-6-methylpyrimidine-2,4-diamine (CID 142789375) is 5-[6-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]hexyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[6-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]hexyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[6-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]hexyl]-6-methylpyrimidine-2,4-diamine is Cc1cc(OCCCN(C)C)ccc1CCCCCCc1c(C)nc(N)nc1N.
What is the InChIKey of 5-[6-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]hexyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is NGJCAYCVDDVOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O/c1-17-16-20(29-15-9-14-28(3)4)13-12-19(17)10-7-5-6-8-11-21-18(2)26-23(25)27-22(21)24/h12-13,16H,5-11,14-15H2,1-4H3,(H4,24,25,26,27).
What are the key properties of 5-[6-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]hexyl]-6-methylpyrimidine-2,4-diamine?
5-[6-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]hexyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 399.58 g/mol, XLogP of 3.93, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]hexyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 142789375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).