4-pentoxy-6-phenyl-N-phenylsulfanylpyrimidin-2-amine

C21H23N3OS — CID 163246892

IUPAC4-pentoxy-6-phenyl-N-phenylsulfanylpyrimidin-2-amine
SMILESCCCCCOc1cc(-c2ccccc2)nc(NSc2ccccc2)n1
InChIInChI=1S/C21H23N3OS/c1-2-3-10-15-25-20-16-19(17-11-6-4-7-12-17)22-21(23-20)24-26-18-13-8-5-9-14-18/h4-9,11-14,16H,2-3,10,15H2,1H3,(H,22,23,24)
InChIKeyLXCVHYYGAHZCBH-UHFFFAOYSA-N
MW365.50 g/mol
LogP5.83
Rot. Bonds9

About 4-pentoxy-6-phenyl-N-phenylsulfanylpyrimidin-2-amine

4-pentoxy-6-phenyl-N-phenylsulfanylpyrimidin-2-amine (PubChem CID 163246892) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 4-pentoxy-6-phenyl-N-phenylsulfanylpyrimidin-2-amine.

Molecular Properties

Compound Name4-pentoxy-6-phenyl-N-phenylsulfanylpyrimidin-2-amine
PubChem CID163246892
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name4-pentoxy-6-phenyl-N-phenylsulfanylpyrimidin-2-amine
SMILESCCCCCOc1cc(-c2ccccc2)nc(NSc2ccccc2)n1
InChIInChI=1S/C21H23N3OS/c1-2-3-10-15-25-20-16-19(17-11-6-4-7-12-17)22-21(23-20)24-26-18-13-8-5-9-14-18/h4-9,11-14,16H,2-3,10,15H2,1H3,(H,22,23,24)
InChIKeyLXCVHYYGAHZCBH-UHFFFAOYSA-N
XLogP5.83
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-6-propoxypyrimidin-2-amine
CID 46173611
3-pentoxy-6-phenylpyridazine
CID 19760650
N-methyl-6-pentoxy-2-phenylpyrimidin-4-amine
CID 115915871
N-(3-aminophenyl)sulfanyl-4-(2,6-dimethylphenyl)-6-[3-(methylamino)propoxy]pyrimidin-2-amine
CID 163247217
N-ethyl-6-pentoxy-2-phenylpyrimidin-4-amine
CID 115915870
2-phenyl-4-[4-(2-phenyl-6-propylpyrimidin-4-yl)oxybutoxy]-6-propylpyrimidine
CID 74538841
6-butoxy-N-methyl-2-phenylpyrimidin-4-amine
CID 112559898
4-methyl-N-(2-phenylsulfanylethyl)-6-propoxypyrimidin-2-amine
CID 115974555
4-chloro-6-phenyl-N-phenylsulfanylpyridin-2-amine
CID 163248365
4-hexoxy-N,6-dimethylpyrimidin-2-amine
CID 80862000
N-[4-(aminomethyl)phenyl]sulfanyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide
CID 142139693
7-[4-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]amino]phenoxy]heptanoic acid
CID 10367223

Frequently Asked Questions

What is the IUPAC name of 4-pentoxy-6-phenyl-N-phenylsulfanylpyrimidin-2-amine?
The IUPAC name of 4-pentoxy-6-phenyl-N-phenylsulfanylpyrimidin-2-amine (CID 163246892) is 4-pentoxy-6-phenyl-N-phenylsulfanylpyrimidin-2-amine.
What is the SMILES notation for 4-pentoxy-6-phenyl-N-phenylsulfanylpyrimidin-2-amine?
The canonical SMILES for 4-pentoxy-6-phenyl-N-phenylsulfanylpyrimidin-2-amine is CCCCCOc1cc(-c2ccccc2)nc(NSc2ccccc2)n1.
What is the InChIKey of 4-pentoxy-6-phenyl-N-phenylsulfanylpyrimidin-2-amine?
The InChIKey is LXCVHYYGAHZCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-2-3-10-15-25-20-16-19(17-11-6-4-7-12-17)22-21(23-20)24-26-18-13-8-5-9-14-18/h4-9,11-14,16H,2-3,10,15H2,1H3,(H,22,23,24).
What are the key properties of 4-pentoxy-6-phenyl-N-phenylsulfanylpyrimidin-2-amine?
4-pentoxy-6-phenyl-N-phenylsulfanylpyrimidin-2-amine has a molecular weight of 365.50 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentoxy-6-phenyl-N-phenylsulfanylpyrimidin-2-amine is sourced from PubChem (CID 163246892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).