5-(chloromethyl)-2,3-dimethyl-4,9-dihydrocyclohepta[d]pyrimidine;ethane;(3Z,5Z)-hepta-1,3,5-triene

C23H37ClN2 — CID 145212756

IUPAC5-(chloromethyl)-2,3-dimethyl-4,9-dihydrocyclohepta[d]pyrimidine;ethane;(3Z,5Z)-hepta-1,3,5-triene
SMILESC=C/C=C\C=C/C.CC.CC.CC1=NC2=C(CN1C)C(CCl)=CC=CC2
InChIInChI=1S/C12H15ClN2.C7H10.2C2H6/c1-9-14-12-6-4-3-5-10(7-13)11(12)8-15(9)2;1-3-5-7-6-4-2;2*1-2/h3-5H,6-8H2,1-2H3;3-7H,1H2,2H3;2*1-2H3/b;6-4-,7-5-;;
InChIKeyXRCGMUQPWYCPAC-KLVOZEAGSA-N
MW377.02 g/mol
LogP7.09
Rot. Bonds3

About 5-(chloromethyl)-2,3-dimethyl-4,9-dihydrocyclohepta[d]pyrimidine;ethane;(3Z,5Z)-hepta-1,3,5-triene

5-(chloromethyl)-2,3-dimethyl-4,9-dihydrocyclohepta[d]pyrimidine;ethane;(3Z,5Z)-hepta-1,3,5-triene (PubChem CID 145212756) has the molecular formula C23H37ClN2 and a molecular weight of 377.02 g/mol. Its IUPAC name is 5-(chloromethyl)-2,3-dimethyl-4,9-dihydrocyclohepta[d]pyrimidine;ethane;(3Z,5Z)-hepta-1,3,5-triene.

Molecular Properties

Compound Name5-(chloromethyl)-2,3-dimethyl-4,9-dihydrocyclohepta[d]pyrimidine;ethane;(3Z,5Z)-hepta-1,3,5-triene
PubChem CID145212756
Molecular FormulaC23H37ClN2
Molecular Weight377.02 g/mol
Exact Mass376.26
IUPAC Name5-(chloromethyl)-2,3-dimethyl-4,9-dihydrocyclohepta[d]pyrimidine;ethane;(3Z,5Z)-hepta-1,3,5-triene
SMILESC=C/C=C\C=C/C.CC.CC.CC1=NC2=C(CN1C)C(CCl)=CC=CC2
InChIInChI=1S/C12H15ClN2.C7H10.2C2H6/c1-9-14-12-6-4-3-5-10(7-13)11(12)8-15(9)2;1-3-5-7-6-4-2;2*1-2/h3-5H,6-8H2,1-2H3;3-7H,1H2,2H3;2*1-2H3/b;6-4-,7-5-;;
InChIKeyXRCGMUQPWYCPAC-KLVOZEAGSA-N
XLogP7.09
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.02
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2,3-dimethyl-4,9-dihydrocyclohepta[d]pyrimidine;ethane;(3Z,5Z)-hepta-1,3,5-triene?
The IUPAC name of 5-(chloromethyl)-2,3-dimethyl-4,9-dihydrocyclohepta[d]pyrimidine;ethane;(3Z,5Z)-hepta-1,3,5-triene (CID 145212756) is 5-(chloromethyl)-2,3-dimethyl-4,9-dihydrocyclohepta[d]pyrimidine;ethane;(3Z,5Z)-hepta-1,3,5-triene.
What is the SMILES notation for 5-(chloromethyl)-2,3-dimethyl-4,9-dihydrocyclohepta[d]pyrimidine;ethane;(3Z,5Z)-hepta-1,3,5-triene?
The canonical SMILES for 5-(chloromethyl)-2,3-dimethyl-4,9-dihydrocyclohepta[d]pyrimidine;ethane;(3Z,5Z)-hepta-1,3,5-triene is C=C/C=C\C=C/C.CC.CC.CC1=NC2=C(CN1C)C(CCl)=CC=CC2.
What is the InChIKey of 5-(chloromethyl)-2,3-dimethyl-4,9-dihydrocyclohepta[d]pyrimidine;ethane;(3Z,5Z)-hepta-1,3,5-triene?
The InChIKey is XRCGMUQPWYCPAC-KLVOZEAGSA-N. The full InChI is InChI=1S/C12H15ClN2.C7H10.2C2H6/c1-9-14-12-6-4-3-5-10(7-13)11(12)8-15(9)2;1-3-5-7-6-4-2;2*1-2/h3-5H,6-8H2,1-2H3;3-7H,1H2,2H3;2*1-2H3/b;6-4-,7-5-;;.
What are the key properties of 5-(chloromethyl)-2,3-dimethyl-4,9-dihydrocyclohepta[d]pyrimidine;ethane;(3Z,5Z)-hepta-1,3,5-triene?
5-(chloromethyl)-2,3-dimethyl-4,9-dihydrocyclohepta[d]pyrimidine;ethane;(3Z,5Z)-hepta-1,3,5-triene has a molecular weight of 377.02 g/mol, XLogP of 7.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2,3-dimethyl-4,9-dihydrocyclohepta[d]pyrimidine;ethane;(3Z,5Z)-hepta-1,3,5-triene is sourced from PubChem (CID 145212756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).