2-phenyl-4-[4-(2-phenyl-6-propylpyrimidin-4-yl)oxybutoxy]-6-propylpyrimidine

C30H34N4O2 — CID 74538841

IUPAC2-phenyl-4-[4-(2-phenyl-6-propylpyrimidin-4-yl)oxybutoxy]-6-propylpyrimidine
SMILESCCCc1cc(OCCCCOc2cc(CCC)nc(-c3ccccc3)n2)nc(-c2ccccc2)n1
InChIInChI=1S/C30H34N4O2/c1-3-13-25-21-27(33-29(31-25)23-15-7-5-8-16-23)35-19-11-12-20-36-28-22-26(14-4-2)32-30(34-28)24-17-9-6-10-18-24/h5-10,15-18,21-22H,3-4,11-14,19-20H2,1-2H3
InChIKeyNJAPDIFBFMCBEL-UHFFFAOYSA-N
MW482.63 g/mol
LogP6.74
Rot. Bonds13

About 2-phenyl-4-[4-(2-phenyl-6-propylpyrimidin-4-yl)oxybutoxy]-6-propylpyrimidine

2-phenyl-4-[4-(2-phenyl-6-propylpyrimidin-4-yl)oxybutoxy]-6-propylpyrimidine (PubChem CID 74538841) has the molecular formula C30H34N4O2 and a molecular weight of 482.63 g/mol. Its IUPAC name is 2-phenyl-4-[4-(2-phenyl-6-propylpyrimidin-4-yl)oxybutoxy]-6-propylpyrimidine.

Molecular Properties

Compound Name2-phenyl-4-[4-(2-phenyl-6-propylpyrimidin-4-yl)oxybutoxy]-6-propylpyrimidine
PubChem CID74538841
Molecular FormulaC30H34N4O2
Molecular Weight482.63 g/mol
Exact Mass482.27
IUPAC Name2-phenyl-4-[4-(2-phenyl-6-propylpyrimidin-4-yl)oxybutoxy]-6-propylpyrimidine
SMILESCCCc1cc(OCCCCOc2cc(CCC)nc(-c3ccccc3)n2)nc(-c2ccccc2)n1
InChIInChI=1S/C30H34N4O2/c1-3-13-25-21-27(33-29(31-25)23-15-7-5-8-16-23)35-19-11-12-20-36-28-22-26(14-4-2)32-30(34-28)24-17-9-6-10-18-24/h5-10,15-18,21-22H,3-4,11-14,19-20H2,1-2H3
InChIKeyNJAPDIFBFMCBEL-UHFFFAOYSA-N
XLogP6.74
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-6-pentoxy-2-phenylpyrimidin-4-amine
CID 115915870
N-methyl-6-pentoxy-2-phenylpyrimidin-4-amine
CID 115915871
6-butoxy-N-methyl-2-phenylpyrimidin-4-amine
CID 112559898
4-methoxy-2-(6-phenyl-2-pyridinyl)-6-propylpyrimidine
CID 14281162
(2-phenyl-6-propylpyrimidin-4-yl)hydrazine
CID 62252370
2-phenyl-6-(2-propoxyethoxy)pyrimidin-4-amine
CID 115915936
4-ethyl-6-[(4-methylphenyl)methoxy]-2-phenylpyrimidine
CID 95923003
2-[2-phenyl-6-(propylamino)pyrimidin-4-yl]oxyethanol
CID 115915860
4-phenyl-6-propylpyrimidine
CID 13153439
[2-phenyl-6-(2-propoxyethoxy)pyrimidin-4-yl]hydrazine
CID 115916312
6-ethoxy-2-phenylpyrimidin-4-amine
CID 14242675
N-methyl-6-(4-methylpentoxy)-2-phenylpyrimidin-4-amine
CID 115915818

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[4-(2-phenyl-6-propylpyrimidin-4-yl)oxybutoxy]-6-propylpyrimidine?
The IUPAC name of 2-phenyl-4-[4-(2-phenyl-6-propylpyrimidin-4-yl)oxybutoxy]-6-propylpyrimidine (CID 74538841) is 2-phenyl-4-[4-(2-phenyl-6-propylpyrimidin-4-yl)oxybutoxy]-6-propylpyrimidine.
What is the SMILES notation for 2-phenyl-4-[4-(2-phenyl-6-propylpyrimidin-4-yl)oxybutoxy]-6-propylpyrimidine?
The canonical SMILES for 2-phenyl-4-[4-(2-phenyl-6-propylpyrimidin-4-yl)oxybutoxy]-6-propylpyrimidine is CCCc1cc(OCCCCOc2cc(CCC)nc(-c3ccccc3)n2)nc(-c2ccccc2)n1.
What is the InChIKey of 2-phenyl-4-[4-(2-phenyl-6-propylpyrimidin-4-yl)oxybutoxy]-6-propylpyrimidine?
The InChIKey is NJAPDIFBFMCBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2/c1-3-13-25-21-27(33-29(31-25)23-15-7-5-8-16-23)35-19-11-12-20-36-28-22-26(14-4-2)32-30(34-28)24-17-9-6-10-18-24/h5-10,15-18,21-22H,3-4,11-14,19-20H2,1-2H3.
What are the key properties of 2-phenyl-4-[4-(2-phenyl-6-propylpyrimidin-4-yl)oxybutoxy]-6-propylpyrimidine?
2-phenyl-4-[4-(2-phenyl-6-propylpyrimidin-4-yl)oxybutoxy]-6-propylpyrimidine has a molecular weight of 482.63 g/mol, XLogP of 6.74, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-[4-(2-phenyl-6-propylpyrimidin-4-yl)oxybutoxy]-6-propylpyrimidine is sourced from PubChem (CID 74538841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).