3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine

C12H13ClN2 — CID 90084228

IUPAC3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine
SMILESC=C1C(CCCl)=C(C)N=C2C=CC=CN12
InChIInChI=1S/C12H13ClN2/c1-9-11(6-7-13)10(2)15-8-4-3-5-12(15)14-9/h3-5,8H,2,6-7H2,1H3
InChIKeyILMYEMZVRLPCSJ-UHFFFAOYSA-N
MW220.70 g/mol
LogP3.20
Rot. Bonds2

About 3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine

3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine (PubChem CID 90084228) has the molecular formula C12H13ClN2 and a molecular weight of 220.70 g/mol. Its IUPAC name is 3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine.

Molecular Properties

Compound Name3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine
PubChem CID90084228
Molecular FormulaC12H13ClN2
Molecular Weight220.70 g/mol
Exact Mass220.08
IUPAC Name3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine
SMILESC=C1C(CCCl)=C(C)N=C2C=CC=CN12
InChIInChI=1S/C12H13ClN2/c1-9-11(6-7-13)10(2)15-8-4-3-5-12(15)14-9/h3-5,8H,2,6-7H2,1H3
InChIKeyILMYEMZVRLPCSJ-UHFFFAOYSA-N
XLogP3.20
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-methyl-1H-pyrido[2,1-b]quinazoline
CID 18992876
3-(2-Chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidin-9-ol
CID 70236411
1-N-butyl-1-(5-chloro-2-methylidene-1-pyridinyl)-2-ethylidene-3-N-methylpent-4-ene-1,3-diimine
CID 91153770
3-(2-chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidine
CID 140994832
5-(chloromethyl)-2,3-dimethyl-4,9-dihydrocyclohepta[d]pyrimidine;ethane;(3Z,5Z)-hepta-1,3,5-triene
CID 145212756
1-chloro-3-methyl-1H-pyrido[2,1-b]quinazoline
CID 149785736
3-chloro-1-methyl-1H-pyrido[2,1-b]quinazoline
CID 150321979
1,3-Dichloro-11,11-dimethyl-1,2-dihydropyrido[2,1-b]quinazoline
CID 151472287
7-chloro-3-(2-chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidine
CID 153822213
1,8-Diazatricyclo[5.4.0.02,4]undeca-2(4),5,7,9-tetraene
CID 154412767
11-Chloro-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene
CID 156098961
3-ethyl-2,8-dimethyl-4H-pyrido[1,2-a]pyrimidine;dihydrochloride
CID 160045444

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine?
The IUPAC name of 3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine (CID 90084228) is 3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine.
What is the SMILES notation for 3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine?
The canonical SMILES for 3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine is C=C1C(CCCl)=C(C)N=C2C=CC=CN12.
What is the InChIKey of 3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine?
The InChIKey is ILMYEMZVRLPCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2/c1-9-11(6-7-13)10(2)15-8-4-3-5-12(15)14-9/h3-5,8H,2,6-7H2,1H3.
What are the key properties of 3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine?
3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine has a molecular weight of 220.70 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine is sourced from PubChem (CID 90084228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).