5-(4-chlorophenyl)-6-nonylpyrimidine-2,4-diamine

C19H27ClN4 — CID 23648077

IUPAC5-(4-chlorophenyl)-6-nonylpyrimidine-2,4-diamine
SMILESCCCCCCCCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C19H27ClN4/c1-2-3-4-5-6-7-8-9-16-17(18(21)24-19(22)23-16)14-10-12-15(20)13-11-14/h10-13H,2-9H2,1H3,(H4,21,22,23,24)
InChIKeyATSIGWFFNCHDIA-UHFFFAOYSA-N
MW346.91 g/mol
LogP5.25
Rot. Bonds9

About 5-(4-chlorophenyl)-6-nonylpyrimidine-2,4-diamine

5-(4-chlorophenyl)-6-nonylpyrimidine-2,4-diamine (PubChem CID 23648077) has the molecular formula C19H27ClN4 and a molecular weight of 346.91 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-6-nonylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-6-nonylpyrimidine-2,4-diamine
PubChem CID23648077
Molecular FormulaC19H27ClN4
Molecular Weight346.91 g/mol
Exact Mass346.19
IUPAC Name5-(4-chlorophenyl)-6-nonylpyrimidine-2,4-diamine
SMILESCCCCCCCCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C19H27ClN4/c1-2-3-4-5-6-7-8-9-16-17(18(21)24-19(22)23-16)14-10-12-15(20)13-11-14/h10-13H,2-9H2,1H3,(H4,21,22,23,24)
InChIKeyATSIGWFFNCHDIA-UHFFFAOYSA-N
XLogP5.25
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.91
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-chlorophenyl)-6-nonylpyrimidine-2,4-diamine?
The IUPAC name of 5-(4-chlorophenyl)-6-nonylpyrimidine-2,4-diamine (CID 23648077) is 5-(4-chlorophenyl)-6-nonylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-(4-chlorophenyl)-6-nonylpyrimidine-2,4-diamine?
The canonical SMILES for 5-(4-chlorophenyl)-6-nonylpyrimidine-2,4-diamine is CCCCCCCCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-6-nonylpyrimidine-2,4-diamine?
The InChIKey is ATSIGWFFNCHDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN4/c1-2-3-4-5-6-7-8-9-16-17(18(21)24-19(22)23-16)14-10-12-15(20)13-11-14/h10-13H,2-9H2,1H3,(H4,21,22,23,24).
What are the key properties of 5-(4-chlorophenyl)-6-nonylpyrimidine-2,4-diamine?
5-(4-chlorophenyl)-6-nonylpyrimidine-2,4-diamine has a molecular weight of 346.91 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-6-nonylpyrimidine-2,4-diamine is sourced from PubChem (CID 23648077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).