(3Z)-3-but-3-en-2-ylidene-N-methylpyridin-2-imine;5,7,8-trimethyl-8H-cyclohepta[d]pyrimidine

C22H26N4 — CID 170620024

IUPAC(3Z)-3-but-3-en-2-ylidene-N-methylpyridin-2-imine;5,7,8-trimethyl-8H-cyclohepta[d]pyrimidine
SMILESC=C/C(C)=C1/C=CC=N/C1=N\C.CC1=CC(C)=c2cncnc2=CC1C
InChIInChI=1S/C12H14N2.C10H12N2/c1-8-4-10(3)11-6-13-7-14-12(11)5-9(8)2;1-4-8(2)9-6-5-7-12-10(9)11-3/h4-7,9H,1-3H3;4-7H,1H2,2-3H3/b;9-8-,11-10-
InChIKeyBSEFVYJNBLCCCV-YBQMDMBXSA-N
MW346.48 g/mol
LogP3.18
Rot. Bonds1

About (3Z)-3-but-3-en-2-ylidene-N-methylpyridin-2-imine;5,7,8-trimethyl-8H-cyclohepta[d]pyrimidine

(3Z)-3-but-3-en-2-ylidene-N-methylpyridin-2-imine;5,7,8-trimethyl-8H-cyclohepta[d]pyrimidine (PubChem CID 170620024) has the molecular formula C22H26N4 and a molecular weight of 346.48 g/mol. Its IUPAC name is (3Z)-3-but-3-en-2-ylidene-N-methylpyridin-2-imine;5,7,8-trimethyl-8H-cyclohepta[d]pyrimidine.

Molecular Properties

Compound Name(3Z)-3-but-3-en-2-ylidene-N-methylpyridin-2-imine;5,7,8-trimethyl-8H-cyclohepta[d]pyrimidine
PubChem CID170620024
Molecular FormulaC22H26N4
Molecular Weight346.48 g/mol
Exact Mass346.22
IUPAC Name(3Z)-3-but-3-en-2-ylidene-N-methylpyridin-2-imine;5,7,8-trimethyl-8H-cyclohepta[d]pyrimidine
SMILESC=C/C(C)=C1/C=CC=N/C1=N\C.CC1=CC(C)=c2cncnc2=CC1C
InChIInChI=1S/C12H14N2.C10H12N2/c1-8-4-10(3)11-6-13-7-14-12(11)5-9(8)2;1-4-8(2)9-6-5-7-12-10(9)11-3/h4-7,9H,1-3H3;4-7H,1H2,2-3H3/b;9-8-,11-10-
InChIKeyBSEFVYJNBLCCCV-YBQMDMBXSA-N
XLogP3.18
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-but-3-en-2-ylidene-N-methylpyridin-2-imine;5,7,8-trimethyl-8H-cyclohepta[d]pyrimidine?
The IUPAC name of (3Z)-3-but-3-en-2-ylidene-N-methylpyridin-2-imine;5,7,8-trimethyl-8H-cyclohepta[d]pyrimidine (CID 170620024) is (3Z)-3-but-3-en-2-ylidene-N-methylpyridin-2-imine;5,7,8-trimethyl-8H-cyclohepta[d]pyrimidine.
What is the SMILES notation for (3Z)-3-but-3-en-2-ylidene-N-methylpyridin-2-imine;5,7,8-trimethyl-8H-cyclohepta[d]pyrimidine?
The canonical SMILES for (3Z)-3-but-3-en-2-ylidene-N-methylpyridin-2-imine;5,7,8-trimethyl-8H-cyclohepta[d]pyrimidine is C=C/C(C)=C1/C=CC=N/C1=N\C.CC1=CC(C)=c2cncnc2=CC1C.
What is the InChIKey of (3Z)-3-but-3-en-2-ylidene-N-methylpyridin-2-imine;5,7,8-trimethyl-8H-cyclohepta[d]pyrimidine?
The InChIKey is BSEFVYJNBLCCCV-YBQMDMBXSA-N. The full InChI is InChI=1S/C12H14N2.C10H12N2/c1-8-4-10(3)11-6-13-7-14-12(11)5-9(8)2;1-4-8(2)9-6-5-7-12-10(9)11-3/h4-7,9H,1-3H3;4-7H,1H2,2-3H3/b;9-8-,11-10-.
What are the key properties of (3Z)-3-but-3-en-2-ylidene-N-methylpyridin-2-imine;5,7,8-trimethyl-8H-cyclohepta[d]pyrimidine?
(3Z)-3-but-3-en-2-ylidene-N-methylpyridin-2-imine;5,7,8-trimethyl-8H-cyclohepta[d]pyrimidine has a molecular weight of 346.48 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-but-3-en-2-ylidene-N-methylpyridin-2-imine;5,7,8-trimethyl-8H-cyclohepta[d]pyrimidine is sourced from PubChem (CID 170620024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).