5-[3-(4-chloro-2-cyclohexylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine

C20H27ClN4O2 — CID 3050350

IUPAC5-[3-(4-chloro-2-cyclohexylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine
SMILESCc1nc(N)nc(N)c1OCCCOc1ccc(Cl)cc1C1CCCCC1
InChIInChI=1S/C20H27ClN4O2/c1-13-18(19(22)25-20(23)24-13)27-11-5-10-26-17-9-8-15(21)12-16(17)14-6-3-2-4-7-14/h8-9,12,14H,2-7,10-11H2,1H3,(H4,22,23,24,25)
InChIKeyFDNTVBQSWCMQOO-UHFFFAOYSA-N
MW390.92 g/mol
LogP4.50
Rot. Bonds7

About 5-[3-(4-chloro-2-cyclohexylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine

5-[3-(4-chloro-2-cyclohexylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine (PubChem CID 3050350) has the molecular formula C20H27ClN4O2 and a molecular weight of 390.92 g/mol. Its IUPAC name is 5-[3-(4-chloro-2-cyclohexylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-(4-chloro-2-cyclohexylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine
PubChem CID3050350
Molecular FormulaC20H27ClN4O2
Molecular Weight390.92 g/mol
Exact Mass390.18
IUPAC Name5-[3-(4-chloro-2-cyclohexylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine
SMILESCc1nc(N)nc(N)c1OCCCOc1ccc(Cl)cc1C1CCCCC1
InChIInChI=1S/C20H27ClN4O2/c1-13-18(19(22)25-20(23)24-13)27-11-5-10-26-17-9-8-15(21)12-16(17)14-6-3-2-4-7-14/h8-9,12,14H,2-7,10-11H2,1H3,(H4,22,23,24,25)
InChIKeyFDNTVBQSWCMQOO-UHFFFAOYSA-N
XLogP4.50
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 54.50
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-[3-(4-chloro-2-cyclohexylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-[3-(4-chloro-2-cyclohexylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine (CID 3050350) is 5-[3-(4-chloro-2-cyclohexylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-(4-chloro-2-cyclohexylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-(4-chloro-2-cyclohexylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine is Cc1nc(N)nc(N)c1OCCCOc1ccc(Cl)cc1C1CCCCC1.
What is the InChIKey of 5-[3-(4-chloro-2-cyclohexylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine?
The InChIKey is FDNTVBQSWCMQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2/c1-13-18(19(22)25-20(23)24-13)27-11-5-10-26-17-9-8-15(21)12-16(17)14-6-3-2-4-7-14/h8-9,12,14H,2-7,10-11H2,1H3,(H4,22,23,24,25).
What are the key properties of 5-[3-(4-chloro-2-cyclohexylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine?
5-[3-(4-chloro-2-cyclohexylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine has a molecular weight of 390.92 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chloro-2-cyclohexylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 3050350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).