4-ethyl-6-[[3-methyl-5-[6-methyl-5-[(1S,3S)-3-(2H-tetrazol-5-yl)cyclohexyl]oxy-2-pyridinyl]triazol-4-yl]methoxy]pyrimidine

C23H28N10O2 — CID 155226370

IUPAC4-ethyl-6-[[3-methyl-5-[6-methyl-5-[(1S,3S)-3-(2H-tetrazol-5-yl)cyclohexyl]oxy-2-pyridinyl]triazol-4-yl]methoxy]pyrimidine
SMILESCCc1cc(OCc2c(-c3ccc(O[C@H]4CCC[C@H](c5nn[nH]n5)C4)c(C)n3)nnn2C)ncn1
InChIInChI=1S/C23H28N10O2/c1-4-16-11-21(25-13-24-16)34-12-19-22(27-32-33(19)3)18-8-9-20(14(2)26-18)35-17-7-5-6-15(10-17)23-28-30-31-29-23/h8-9,11,13,15,17H,4-7,10,12H2,1-3H3,(H,28,29,30,31)/t15-,17-/m0/s1
InChIKeyDUNVPSFRNKBANB-RDJZCZTQSA-N
MW476.55 g/mol
LogP2.74
Rot. Bonds8

About 4-ethyl-6-[[3-methyl-5-[6-methyl-5-[(1S,3S)-3-(2H-tetrazol-5-yl)cyclohexyl]oxy-2-pyridinyl]triazol-4-yl]methoxy]pyrimidine

4-ethyl-6-[[3-methyl-5-[6-methyl-5-[(1S,3S)-3-(2H-tetrazol-5-yl)cyclohexyl]oxy-2-pyridinyl]triazol-4-yl]methoxy]pyrimidine (PubChem CID 155226370) has the molecular formula C23H28N10O2 and a molecular weight of 476.55 g/mol. Its IUPAC name is 4-ethyl-6-[[3-methyl-5-[6-methyl-5-[(1S,3S)-3-(2H-tetrazol-5-yl)cyclohexyl]oxy-2-pyridinyl]triazol-4-yl]methoxy]pyrimidine.

Molecular Properties

Compound Name4-ethyl-6-[[3-methyl-5-[6-methyl-5-[(1S,3S)-3-(2H-tetrazol-5-yl)cyclohexyl]oxy-2-pyridinyl]triazol-4-yl]methoxy]pyrimidine
PubChem CID155226370
Molecular FormulaC23H28N10O2
Molecular Weight476.55 g/mol
Exact Mass476.24
IUPAC Name4-ethyl-6-[[3-methyl-5-[6-methyl-5-[(1S,3S)-3-(2H-tetrazol-5-yl)cyclohexyl]oxy-2-pyridinyl]triazol-4-yl]methoxy]pyrimidine
SMILESCCc1cc(OCc2c(-c3ccc(O[C@H]4CCC[C@H](c5nn[nH]n5)C4)c(C)n3)nnn2C)ncn1
InChIInChI=1S/C23H28N10O2/c1-4-16-11-21(25-13-24-16)34-12-19-22(27-32-33(19)3)18-8-9-20(14(2)26-18)35-17-7-5-6-15(10-17)23-28-30-31-29-23/h8-9,11,13,15,17H,4-7,10,12H2,1-3H3,(H,28,29,30,31)/t15-,17-/m0/s1
InChIKeyDUNVPSFRNKBANB-RDJZCZTQSA-N
XLogP2.74
TPSA142.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-ethyl-6-[[3-methyl-5-[6-methyl-5-[(1S,3S)-3-(2H-tetrazol-5-yl)cyclohexyl]oxy-2-pyridinyl]triazol-4-yl]methoxy]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[[3-methyl-5-[6-methyl-5-[(1S,3S)-3-(2H-tetrazol-5-yl)cyclohexyl]oxy-2-pyridinyl]triazol-4-yl]methoxy]pyrimidine?
The IUPAC name of 4-ethyl-6-[[3-methyl-5-[6-methyl-5-[(1S,3S)-3-(2H-tetrazol-5-yl)cyclohexyl]oxy-2-pyridinyl]triazol-4-yl]methoxy]pyrimidine (CID 155226370) is 4-ethyl-6-[[3-methyl-5-[6-methyl-5-[(1S,3S)-3-(2H-tetrazol-5-yl)cyclohexyl]oxy-2-pyridinyl]triazol-4-yl]methoxy]pyrimidine.
What is the SMILES notation for 4-ethyl-6-[[3-methyl-5-[6-methyl-5-[(1S,3S)-3-(2H-tetrazol-5-yl)cyclohexyl]oxy-2-pyridinyl]triazol-4-yl]methoxy]pyrimidine?
The canonical SMILES for 4-ethyl-6-[[3-methyl-5-[6-methyl-5-[(1S,3S)-3-(2H-tetrazol-5-yl)cyclohexyl]oxy-2-pyridinyl]triazol-4-yl]methoxy]pyrimidine is CCc1cc(OCc2c(-c3ccc(O[C@H]4CCC[C@H](c5nn[nH]n5)C4)c(C)n3)nnn2C)ncn1.
What is the InChIKey of 4-ethyl-6-[[3-methyl-5-[6-methyl-5-[(1S,3S)-3-(2H-tetrazol-5-yl)cyclohexyl]oxy-2-pyridinyl]triazol-4-yl]methoxy]pyrimidine?
The InChIKey is DUNVPSFRNKBANB-RDJZCZTQSA-N. The full InChI is InChI=1S/C23H28N10O2/c1-4-16-11-21(25-13-24-16)34-12-19-22(27-32-33(19)3)18-8-9-20(14(2)26-18)35-17-7-5-6-15(10-17)23-28-30-31-29-23/h8-9,11,13,15,17H,4-7,10,12H2,1-3H3,(H,28,29,30,31)/t15-,17-/m0/s1.
What are the key properties of 4-ethyl-6-[[3-methyl-5-[6-methyl-5-[(1S,3S)-3-(2H-tetrazol-5-yl)cyclohexyl]oxy-2-pyridinyl]triazol-4-yl]methoxy]pyrimidine?
4-ethyl-6-[[3-methyl-5-[6-methyl-5-[(1S,3S)-3-(2H-tetrazol-5-yl)cyclohexyl]oxy-2-pyridinyl]triazol-4-yl]methoxy]pyrimidine has a molecular weight of 476.55 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[[3-methyl-5-[6-methyl-5-[(1S,3S)-3-(2H-tetrazol-5-yl)cyclohexyl]oxy-2-pyridinyl]triazol-4-yl]methoxy]pyrimidine is sourced from PubChem (CID 155226370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).