4-[3-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]propyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine

C30H36N6O2 — CID 146245531

IUPAC4-[3-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]propyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(CCC[C@H]4CCC[C@@H]5OC(C)(C)O[C@H]45)n3)c2)cn1
InChIInChI=1S/C30H36N6O2/c1-30(2)37-27-13-7-9-20(28(27)38-30)8-6-12-26-25(24-16-33-36(4)19-24)17-31-29(34-26)22-11-5-10-21(14-22)23-15-32-35(3)18-23/h5,10-11,14-20,27-28H,6-9,12-13H2,1-4H3/t20-,27-,28+/m0/s1
InChIKeyWEEKMANHQCYZSF-XNZIZSAOSA-N
MW512.66 g/mol
LogP5.59
Rot. Bonds7

About 4-[3-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]propyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine

4-[3-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]propyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine (PubChem CID 146245531) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 4-[3-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]propyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-[3-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]propyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine
PubChem CID146245531
Molecular FormulaC30H36N6O2
Molecular Weight512.66 g/mol
Exact Mass512.29
IUPAC Name4-[3-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]propyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(CCC[C@H]4CCC[C@@H]5OC(C)(C)O[C@H]45)n3)c2)cn1
InChIInChI=1S/C30H36N6O2/c1-30(2)37-27-13-7-9-20(28(27)38-30)8-6-12-26-25(24-16-33-36(4)19-24)17-31-29(34-26)22-11-5-10-21(14-22)23-15-32-35(3)18-23/h5,10-11,14-20,27-28H,6-9,12-13H2,1-4H3/t20-,27-,28+/m0/s1
InChIKeyWEEKMANHQCYZSF-XNZIZSAOSA-N
XLogP5.59
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[3-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]propyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]propyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine?
The IUPAC name of 4-[3-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]propyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine (CID 146245531) is 4-[3-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]propyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine.
What is the SMILES notation for 4-[3-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]propyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine?
The canonical SMILES for 4-[3-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]propyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(CCC[C@H]4CCC[C@@H]5OC(C)(C)O[C@H]45)n3)c2)cn1.
What is the InChIKey of 4-[3-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]propyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine?
The InChIKey is WEEKMANHQCYZSF-XNZIZSAOSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-30(2)37-27-13-7-9-20(28(27)38-30)8-6-12-26-25(24-16-33-36(4)19-24)17-31-29(34-26)22-11-5-10-21(14-22)23-15-32-35(3)18-23/h5,10-11,14-20,27-28H,6-9,12-13H2,1-4H3/t20-,27-,28+/m0/s1.
What are the key properties of 4-[3-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]propyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine?
4-[3-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]propyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine has a molecular weight of 512.66 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]propyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine is sourced from PubChem (CID 146245531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).