(4S)-1,4-dimethyl-2,6-dimethylidene-4-[3-(3-methylphenyl)-2H-pyrrol-5-yl]-1,3-diazinane

C19H23N3 — CID 145462110

IUPAC(4S)-1,4-dimethyl-2,6-dimethylidene-4-[3-(3-methylphenyl)-2H-pyrrol-5-yl]-1,3-diazinane
SMILESC=C1C[C@@](C)(C2=NCC(c3cccc(C)c3)=C2)NC(=C)N1C
InChIInChI=1S/C19H23N3/c1-13-7-6-8-16(9-13)17-10-18(20-12-17)19(4)11-14(2)22(5)15(3)21-19/h6-10,21H,2-3,11-12H2,1,4-5H3/t19-/m0/s1
InChIKeyVVJYZRWPOLTDAD-IBGZPJMESA-N
MW293.41 g/mol
LogP3.50
Rot. Bonds2

About (4S)-1,4-dimethyl-2,6-dimethylidene-4-[3-(3-methylphenyl)-2H-pyrrol-5-yl]-1,3-diazinane

(4S)-1,4-dimethyl-2,6-dimethylidene-4-[3-(3-methylphenyl)-2H-pyrrol-5-yl]-1,3-diazinane (PubChem CID 145462110) has the molecular formula C19H23N3 and a molecular weight of 293.41 g/mol. Its IUPAC name is (4S)-1,4-dimethyl-2,6-dimethylidene-4-[3-(3-methylphenyl)-2H-pyrrol-5-yl]-1,3-diazinane.

Molecular Properties

Compound Name(4S)-1,4-dimethyl-2,6-dimethylidene-4-[3-(3-methylphenyl)-2H-pyrrol-5-yl]-1,3-diazinane
PubChem CID145462110
Molecular FormulaC19H23N3
Molecular Weight293.41 g/mol
Exact Mass293.19
IUPAC Name(4S)-1,4-dimethyl-2,6-dimethylidene-4-[3-(3-methylphenyl)-2H-pyrrol-5-yl]-1,3-diazinane
SMILESC=C1C[C@@](C)(C2=NCC(c3cccc(C)c3)=C2)NC(=C)N1C
InChIInChI=1S/C19H23N3/c1-13-7-6-8-16(9-13)17-10-18(20-12-17)19(4)11-14(2)22(5)15(3)21-19/h6-10,21H,2-3,11-12H2,1,4-5H3/t19-/m0/s1
InChIKeyVVJYZRWPOLTDAD-IBGZPJMESA-N
XLogP3.50
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-1,4-dimethyl-2,6-dimethylidene-4-[3-(3-methylphenyl)-2H-pyrrol-5-yl]-1,3-diazinane?
The IUPAC name of (4S)-1,4-dimethyl-2,6-dimethylidene-4-[3-(3-methylphenyl)-2H-pyrrol-5-yl]-1,3-diazinane (CID 145462110) is (4S)-1,4-dimethyl-2,6-dimethylidene-4-[3-(3-methylphenyl)-2H-pyrrol-5-yl]-1,3-diazinane.
What is the SMILES notation for (4S)-1,4-dimethyl-2,6-dimethylidene-4-[3-(3-methylphenyl)-2H-pyrrol-5-yl]-1,3-diazinane?
The canonical SMILES for (4S)-1,4-dimethyl-2,6-dimethylidene-4-[3-(3-methylphenyl)-2H-pyrrol-5-yl]-1,3-diazinane is C=C1C[C@@](C)(C2=NCC(c3cccc(C)c3)=C2)NC(=C)N1C.
What is the InChIKey of (4S)-1,4-dimethyl-2,6-dimethylidene-4-[3-(3-methylphenyl)-2H-pyrrol-5-yl]-1,3-diazinane?
The InChIKey is VVJYZRWPOLTDAD-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23N3/c1-13-7-6-8-16(9-13)17-10-18(20-12-17)19(4)11-14(2)22(5)15(3)21-19/h6-10,21H,2-3,11-12H2,1,4-5H3/t19-/m0/s1.
What are the key properties of (4S)-1,4-dimethyl-2,6-dimethylidene-4-[3-(3-methylphenyl)-2H-pyrrol-5-yl]-1,3-diazinane?
(4S)-1,4-dimethyl-2,6-dimethylidene-4-[3-(3-methylphenyl)-2H-pyrrol-5-yl]-1,3-diazinane has a molecular weight of 293.41 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1,4-dimethyl-2,6-dimethylidene-4-[3-(3-methylphenyl)-2H-pyrrol-5-yl]-1,3-diazinane is sourced from PubChem (CID 145462110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).